22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene

C62H64 — CID 58068197

IUPAC22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
SMILESCC(C)(C)c1cc(-c2c3cc4c5ccc(C(C)(C)C)cc5c5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6cccc7cccc(c23)c76)c54)cc(C(C)(C)C)c1
InChIInChI=1S/C62H64/c1-58(2,3)38-25-26-43-48(33-38)44-21-18-24-47-54(44)49(43)34-50-52(36-27-39(59(4,5)6)31-40(28-36)60(7,8)9)56-45-22-16-19-35-20-17-23-46(51(35)45)57(56)53(55(47)50)37-29-41(61(10,11)12)32-42(30-37)62(13,14)15/h16-34H,1-15H3
InChIKeyHANVIONDQQXIJS-UHFFFAOYSA-N
MW809.19 g/mol
LogP18.46
Rot. Bonds2

About 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene

22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene (PubChem CID 58068197) has the molecular formula C62H64 and a molecular weight of 809.19 g/mol. Its IUPAC name is 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene.

Molecular Properties

Compound Name22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
PubChem CID58068197
Molecular FormulaC62H64
Molecular Weight809.19 g/mol
Exact Mass808.50
IUPAC Name22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
SMILESCC(C)(C)c1cc(-c2c3cc4c5ccc(C(C)(C)C)cc5c5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6cccc7cccc(c23)c76)c54)cc(C(C)(C)C)c1
InChIInChI=1S/C62H64/c1-58(2,3)38-25-26-43-48(33-38)44-21-18-24-47-54(44)49(43)34-50-52(36-27-39(59(4,5)6)31-40(28-36)60(7,8)9)56-45-22-16-19-35-20-17-23-46(51(35)45)57(56)53(55(47)50)37-29-41(61(10,11)12)32-42(30-37)62(13,14)15/h16-34H,1-15H3
InChIKeyHANVIONDQQXIJS-UHFFFAOYSA-N
XLogP18.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.19
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene with MolForge

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Related Compounds

8-(2,5-ditert-butylphenyl)-3,15-bis(3,5-ditert-butylphenyl)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
CID 58068264
22-(3,7-ditert-butylnaphthalen-1-yl)-3-phenyl-15-(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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068265
3,19,30,37-tetrakis(3,5-ditert-butylphenyl)tetradecacyclo[22.21.2.225,28.15,9.02,20.04,18.010,15.021,46.026,42.027,39.029,38.031,36.043,47.016,50]pentaconta-1(45),2,4(18),5,7,9(50),10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
CID 123518961
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
9,13-ditert-butyl-3,19-diphenylundecacyclo[22.12.2.17,11.125,29.02,20.04,18.06,16.021,37.034,38.015,40.033,39]tetraconta-1(36),2,4(18),5,7,9,11,13,15(40),16,19,21(37),22,24(38),25,27,29(39),30,32,34-icosaene
CID 123915756
3,21-bis(3,5-ditert-butylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;3,21-bis(2-phenylphenyl)decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene;decacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2,4(20),5(18),6,8(17),9,11(16),12,14,19(36),21,23,25,27,29,31(35),32-octadecaene;3,21-diphenyldecacyclo[22.10.1.115,19.02,22.04,20.05,18.08,17.011,16.025,30.031,35]hexatriaconta-1(34),2(22),3,5(18),6,8(17),9,11(16),12,14,19(36),20,23,25,27,29,31(35),32-octadecaene
CID 160816568
3,15-bis(3,5-ditert-butylphenyl)-10-(2,4,6-trimethylphenyl)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
CID 58068305
3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione
CID 11803237
3,23-bis(4-tert-butylphenyl)decacyclo[23.11.1.17,15.02,24.04,22.06,20.09,14.027,32.033,37.019,38]octatriaconta-1(36),2,4(22),5,7,9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaene
CID 140699497
2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89470709
3,15-bis(3,5-ditert-butylphenyl)-22-[2,4,6-tri(propan-2-yl)phenyl]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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;3,15-bis(2-phenylphenyl)-8-[2,4,6-tri(propan-2-yl)phenyl]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-bis(2-phenylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]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
CID 159938576
5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenylundecacyclo[22.13.2.17,11.02,20.04,18.06,16.021,38.025,34.027,32.035,39.015,40]tetraconta-1(38),2,4(18),5,7,9,11(40),12,14,16,19,21,23,25,27,29,31,33,35(39),36-icosaene
CID 123568689

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene?
The IUPAC name of 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene (CID 58068197) is 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene.
What is the SMILES notation for 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene?
The canonical SMILES for 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene is CC(C)(C)c1cc(-c2c3cc4c5ccc(C(C)(C)C)cc5c5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6cccc7cccc(c23)c76)c54)cc(C(C)(C)C)c1.
What is the InChIKey of 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene?
The InChIKey is HANVIONDQQXIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64/c1-58(2,3)38-25-26-43-48(33-38)44-21-18-24-47-54(44)49(43)34-50-52(36-27-39(59(4,5)6)31-40(28-36)60(7,8)9)56-45-22-16-19-35-20-17-23-46(51(35)45)57(56)53(55(47)50)37-29-41(61(10,11)12)32-42(30-37)62(13,14)15/h16-34H,1-15H3.
What are the key properties of 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene?
22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene has a molecular weight of 809.19 g/mol, XLogP of 18.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 22-tert-butyl-3,15-bis(3,5-ditert-butylphenyl)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(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene is sourced from PubChem (CID 58068197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).