22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene

C290H184 — CID 167548163

IUPAC22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2cccc4c5c(-c6ccccc6)c6c7cccc8cccc(c6c(-c6ccccc6)c5cc3c24)c87)cc(C(C)(C)C)c1.c1ccc(-c2cc3c(cc2-c2ccccc2)c2cc4c(-c5ccccc5)c5c6ccc(-c7ccccc7)c7cccc(c5c(-c5ccccc5)c4c4cccc3c24)c76)cc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cccc4c5c(-c6ccccc6)c6c7ccc(-c8ccccc8-c8ccccc8)c8cccc(c6c(-c6ccccc6)c5cc3c24)c87)cc1.c1ccc(-c2ccccc2-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)cc1.c1ccc(-c2ccccc2-c2ccc3c4c(-c5ccccc5)c5cc6c7ccccc7c7cccc(c5c(-c5ccccc5)c4c4cccc2c34)c76)cc1
InChIInChI=1S/C66H40.C60H36.C56H44.2C54H32/c1-5-19-41(20-6-1)46-27-13-14-29-48(46)45-35-36-51-57(39-45)53-32-18-33-54-63(53)58(51)40-59-60(43-23-9-3-10-24-43)65-55-34-17-31-52-50(49-30-16-15-28-47(49)42-21-7-2-8-22-42)37-38-56(62(52)55)66(65)61(64(54)59)44-25-11-4-12-26-44;1-6-18-37(19-7-1)42-32-33-47-56-43(42)28-16-31-46(56)60-55(41-26-14-5-15-27-41)58-45-30-17-29-44-50-34-48(38-20-8-2-9-21-38)49(39-22-10-3-11-23-39)35-51(50)52(57(44)45)36-53(58)54(59(47)60)40-24-12-4-13-25-40;1-55(2,3)38-28-37(29-39(31-38)56(4,5)6)36-26-27-40-45(30-36)41-22-15-25-44-51(41)46(40)32-47-49(34-16-9-7-10-17-34)53-42-23-13-20-33-21-14-24-43(48(33)42)54(53)50(52(44)47)35-18-11-8-12-19-35;1-4-16-33(17-5-1)36-22-10-11-23-37(36)40-30-31-45-50-42(40)27-15-29-44(50)54-49(35-20-8-3-9-21-35)52-43-28-14-26-41-38-24-12-13-25-39(38)46(51(41)43)32-47(52)48(53(45)54)34-18-6-2-7-19-34;1-4-16-33(17-5-1)36-22-10-11-23-37(36)40-30-31-45-50-42(40)27-15-29-44(50)53-48(34-18-6-2-7-19-34)47-32-46-39-25-13-12-24-38(39)41-26-14-28-43(51(41)46)52(47)49(54(45)53)35-20-8-3-9-21-35/h1-40H;1-36H;7-32H,1-6H3;2*1-32H
InChIKeyCBGRMCJABTUECJ-UHFFFAOYSA-N
MW3668.66 g/mol
LogP82.44
Rot. Bonds22

About 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene

22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene (PubChem CID 167548163) has the molecular formula C290H184 and a molecular weight of 3668.66 g/mol. Its IUPAC name is 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene.

Molecular Properties

Compound Name22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
PubChem CID167548163
Molecular FormulaC290H184
Molecular Weight3668.66 g/mol
Exact Mass3665.44
IUPAC Name22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2cccc4c5c(-c6ccccc6)c6c7cccc8cccc(c6c(-c6ccccc6)c5cc3c24)c87)cc(C(C)(C)C)c1.c1ccc(-c2cc3c(cc2-c2ccccc2)c2cc4c(-c5ccccc5)c5c6ccc(-c7ccccc7)c7cccc(c5c(-c5ccccc5)c4c4cccc3c24)c76)cc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cccc4c5c(-c6ccccc6)c6c7ccc(-c8ccccc8-c8ccccc8)c8cccc(c6c(-c6ccccc6)c5cc3c24)c87)cc1.c1ccc(-c2ccccc2-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)cc1.c1ccc(-c2ccccc2-c2ccc3c4c(-c5ccccc5)c5cc6c7ccccc7c7cccc(c5c(-c5ccccc5)c4c4cccc2c34)c76)cc1
InChIInChI=1S/C66H40.C60H36.C56H44.2C54H32/c1-5-19-41(20-6-1)46-27-13-14-29-48(46)45-35-36-51-57(39-45)53-32-18-33-54-63(53)58(51)40-59-60(43-23-9-3-10-24-43)65-55-34-17-31-52-50(49-30-16-15-28-47(49)42-21-7-2-8-22-42)37-38-56(62(52)55)66(65)61(64(54)59)44-25-11-4-12-26-44;1-6-18-37(19-7-1)42-32-33-47-56-43(42)28-16-31-46(56)60-55(41-26-14-5-15-27-41)58-45-30-17-29-44-50-34-48(38-20-8-2-9-21-38)49(39-22-10-3-11-23-39)35-51(50)52(57(44)45)36-53(58)54(59(47)60)40-24-12-4-13-25-40;1-55(2,3)38-28-37(29-39(31-38)56(4,5)6)36-26-27-40-45(30-36)41-22-15-25-44-51(41)46(40)32-47-49(34-16-9-7-10-17-34)53-42-23-13-20-33-21-14-24-43(48(33)42)54(53)50(52(44)47)35-18-11-8-12-19-35;1-4-16-33(17-5-1)36-22-10-11-23-37(36)40-30-31-45-50-42(40)27-15-29-44(50)54-49(35-20-8-3-9-21-35)52-43-28-14-26-41-38-24-12-13-25-39(38)46(51(41)43)32-47(52)48(53(45)54)34-18-6-2-7-19-34;1-4-16-33(17-5-1)36-22-10-11-23-37(36)40-30-31-45-50-42(40)27-15-29-44(50)53-48(34-18-6-2-7-19-34)47-32-46-39-25-13-12-24-38(39)41-26-14-28-43(51(41)46)52(47)49(54(45)53)35-20-8-3-9-21-35/h1-40H;1-36H;7-32H,1-6H3;2*1-32H
InChIKeyCBGRMCJABTUECJ-UHFFFAOYSA-N
XLogP82.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms290
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003668.66
LogP ≤ 582.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?
The IUPAC name of 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene (CID 167548163) is 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene.
What is the SMILES notation for 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?
The canonical SMILES for 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2cccc4c5c(-c6ccccc6)c6c7cccc8cccc(c6c(-c6ccccc6)c5cc3c24)c87)cc(C(C)(C)C)c1.c1ccc(-c2cc3c(cc2-c2ccccc2)c2cc4c(-c5ccccc5)c5c6ccc(-c7ccccc7)c7cccc(c5c(-c5ccccc5)c4c4cccc3c24)c76)cc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2cccc4c5c(-c6ccccc6)c6c7ccc(-c8ccccc8-c8ccccc8)c8cccc(c6c(-c6ccccc6)c5cc3c24)c87)cc1.c1ccc(-c2ccccc2-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)cc1.c1ccc(-c2ccccc2-c2ccc3c4c(-c5ccccc5)c5cc6c7ccccc7c7cccc(c5c(-c5ccccc5)c4c4cccc2c34)c76)cc1.
What is the InChIKey of 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?
The InChIKey is CBGRMCJABTUECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40.C60H36.C56H44.2C54H32/c1-5-19-41(20-6-1)46-27-13-14-29-48(46)45-35-36-51-57(39-45)53-32-18-33-54-63(53)58(51)40-59-60(43-23-9-3-10-24-43)65-55-34-17-31-52-50(49-30-16-15-28-47(49)42-21-7-2-8-22-42)37-38-56(62(52)55)66(65)61(64(54)59)44-25-11-4-12-26-44;1-6-18-37(19-7-1)42-32-33-47-56-43(42)28-16-31-46(56)60-55(41-26-14-5-15-27-41)58-45-30-17-29-44-50-34-48(38-20-8-2-9-21-38)49(39-22-10-3-11-23-39)35-51(50)52(57(44)45)36-53(58)54(59(47)60)40-24-12-4-13-25-40;1-55(2,3)38-28-37(29-39(31-38)56(4,5)6)36-26-27-40-45(30-36)41-22-15-25-44-51(41)46(40)32-47-49(34-16-9-7-10-17-34)53-42-23-13-20-33-21-14-24-43(48(33)42)54(53)50(52(44)47)35-18-11-8-12-19-35;1-4-16-33(17-5-1)36-22-10-11-23-37(36)40-30-31-45-50-42(40)27-15-29-44(50)54-49(35-20-8-3-9-21-35)52-43-28-14-26-41-38-24-12-13-25-39(38)46(51(41)43)32-47(52)48(53(45)54)34-18-6-2-7-19-34;1-4-16-33(17-5-1)36-22-10-11-23-37(36)40-30-31-45-50-42(40)27-15-29-44(50)53-48(34-18-6-2-7-19-34)47-32-46-39-25-13-12-24-38(39)41-26-14-28-43(51(41)46)52(47)49(54(45)53)35-20-8-3-9-21-35/h1-40H;1-36H;7-32H,1-6H3;2*1-32H.
What are the key properties of 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene?
22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene has a molecular weight of 3668.66 g/mol, XLogP of 82.44, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3,5-ditert-butylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8,22-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene;3,15-diphenyl-10-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene;3,10,15,21,22-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene is sourced from PubChem (CID 167548163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).