3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene

C130H100 — CID 102318581

IUPAC3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene
SMILESCc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc3)c3c(c2-c2ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc2)-c2ccc4c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c7cccc8cccc(c6c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5c5ccc-3c2c45)c87)cc1
InChIInChI=1S/C130H100/c1-75-45-53-80(54-46-75)109-110(81-55-47-76(2)48-56-81)112(83-59-51-78(52-60-83)66-68-130-105-42-24-18-34-93(105)116(94-35-19-25-43-106(94)130)95-36-20-26-44-107(95)130)122-99-62-64-101-118-100(63-61-98(117(99)118)121(122)111(109)82-57-49-77(50-58-82)65-67-129-102-39-21-15-31-90(102)115(91-32-16-22-40-103(91)129)92-33-17-23-41-104(92)129)123-113(84-69-86(125(3,4)5)73-87(70-84)126(6,7)8)119-96-37-27-29-79-30-28-38-97(108(79)96)120(119)114(124(101)123)85-71-88(127(9,10)11)74-89(72-85)128(12,13)14/h15-64,69-74,115-116H,1-14H3
InChIKeyDKCAILASDFNXNJ-UHFFFAOYSA-N
MW1662.23 g/mol
LogP33.32
Rot. Bonds6

About 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene

3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene (PubChem CID 102318581) has the molecular formula C130H100 and a molecular weight of 1662.23 g/mol. Its IUPAC name is 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene.

Molecular Properties

Compound Name3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene
PubChem CID102318581
Molecular FormulaC130H100
Molecular Weight1662.23 g/mol
Exact Mass1660.78
IUPAC Name3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene
SMILESCc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc3)c3c(c2-c2ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc2)-c2ccc4c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c7cccc8cccc(c6c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5c5ccc-3c2c45)c87)cc1
InChIInChI=1S/C130H100/c1-75-45-53-80(54-46-75)109-110(81-55-47-76(2)48-56-81)112(83-59-51-78(52-60-83)66-68-130-105-42-24-18-34-93(105)116(94-35-19-25-43-106(94)130)95-36-20-26-44-107(95)130)122-99-62-64-101-118-100(63-61-98(117(99)118)121(122)111(109)82-57-49-77(50-58-82)65-67-129-102-39-21-15-31-90(102)115(91-32-16-22-40-103(91)129)92-33-17-23-41-104(92)129)123-113(84-69-86(125(3,4)5)73-87(70-84)126(6,7)8)119-96-37-27-29-79-30-28-38-97(108(79)96)120(119)114(124(101)123)85-71-88(127(9,10)11)74-89(72-85)128(12,13)14/h15-64,69-74,115-116H,1-14H3
InChIKeyDKCAILASDFNXNJ-UHFFFAOYSA-N
XLogP33.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001662.23
LogP ≤ 533.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
18-tert-butyl-3,10-bis(3,5-ditert-butylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene
CID 156677028
7,18,41-tris(3,5-ditert-butylphenyl)tetradecacyclo[25.18.2.22,5.129,36.03,23.04,20.06,19.08,17.010,15.024,46.028,42.030,35.043,47.040,48]pentaconta-1(45),2(50),3(23),4(20),5(49),6,8,10,12,14,16,18,21,24(46),25,27(47),28,30,32,34,36(48),37,39,41,43-pentacosaene
CID 153450039
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
3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
CID 140785300
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
7,14,25,37-tetraphenyltridecacyclo[21.18.2.22,5.127,31.03,19.04,16.06,15.08,13.020,42.024,38.026,36.039,43.035,44]hexatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26(36),27,29,31(44),32,34,37,39(43),40,45-tricosaene
CID 153474269
5,17-bis(3,5-ditert-butylphenyl)-26,33-diphenyldodecacyclo[22.13.2.27,10.02,20.04,18.06,16.08,15.09,12.021,38.025,34.027,32.035,39]hentetraconta-1(38),2,4(18),5,7,9,12,14,16,19,21,23,25,27,29,31,33,35(39),36,40-icosaene
CID 164838723
8,13-dimethyl-3,18-diphenylundecacyclo[21.12.2.29,12.124,28.02,19.04,17.05,10.011,16.020,36.033,37.032,38]tetraconta-1(36),2,4(17),5(10),6,8,11(16),12,14,18,20,22,24,26,28(38),29,31,33(37),34,39-icosaene
CID 59090336
3,27-bis(3,5-ditert-butylphenyl)-14,38-bis(2,6-dimethylphenyl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene
CID 123657388
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
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

Frequently Asked Questions

What is the IUPAC name of 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene?
The IUPAC name of 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene (CID 102318581) is 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene.
What is the SMILES notation for 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene?
The canonical SMILES for 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene is Cc1ccc(-c2c(-c3ccc(C)cc3)c(-c3ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc3)c3c(c2-c2ccc(C#CC45c6ccccc6C(c6ccccc64)c4ccccc45)cc2)-c2ccc4c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c7cccc8cccc(c6c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5c5ccc-3c2c45)c87)cc1.
What is the InChIKey of 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene?
The InChIKey is DKCAILASDFNXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H100/c1-75-45-53-80(54-46-75)109-110(81-55-47-76(2)48-56-81)112(83-59-51-78(52-60-83)66-68-130-105-42-24-18-34-93(105)116(94-35-19-25-43-106(94)130)95-36-20-26-44-107(95)130)122-99-62-64-101-118-100(63-61-98(117(99)118)121(122)111(109)82-57-49-77(50-58-82)65-67-129-102-39-21-15-31-90(102)115(91-32-16-22-40-103(91)129)92-33-17-23-41-104(92)129)123-113(84-69-86(125(3,4)5)73-87(70-84)126(6,7)8)119-96-37-27-29-79-30-28-38-97(108(79)96)120(119)114(124(101)123)85-71-88(127(9,10)11)74-89(72-85)128(12,13)14/h15-64,69-74,115-116H,1-14H3.
What are the key properties of 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene?
3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene has a molecular weight of 1662.23 g/mol, XLogP of 33.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-bis(3,5-ditert-butylphenyl)-23,24-bis(4-methylphenyl)-22,25-bis[4-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl]phenyl]nonacyclo[18.9.2.15,9.02,16.04,14.017,30.021,26.027,31.013,32]dotriaconta-1(30),2,4(14),5,7,9(32),10,12,15,17,19,21,23,25,27(31),28-hexadecaene is sourced from PubChem (CID 102318581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).