6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene

C86H96 — CID 58309449

IUPAC6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c4cc5c(cc6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c7c7cccc5c76)c5cccc(c23)c54)cc(C(C)(C)C)c1
InChIInChI=1S/C86H96/c1-79(2,3)53-35-49(36-54(43-53)80(4,5)6)61-31-33-63(51-39-57(83(13,14)15)45-58(40-51)84(16,17)18)77-71-47-69-66-28-26-30-68-74(66)72(48-70(69)65-27-25-29-67(73(65)71)75(61)77)78-64(52-41-59(85(19,20)21)46-60(42-52)86(22,23)24)34-32-62(76(68)78)50-37-55(81(7,8)9)44-56(38-50)82(10,11)12/h25-48H,1-24H3
InChIKeyOHFWLMVHJJDVRQ-UHFFFAOYSA-N
MW1129.71 g/mol
LogP25.68
Rot. Bonds4

About 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene

6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene (PubChem CID 58309449) has the molecular formula C86H96 and a molecular weight of 1129.71 g/mol. Its IUPAC name is 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene.

Molecular Properties

Compound Name6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene
PubChem CID58309449
Molecular FormulaC86H96
Molecular Weight1129.71 g/mol
Exact Mass1128.75
IUPAC Name6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c4cc5c(cc6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c7c7cccc5c76)c5cccc(c23)c54)cc(C(C)(C)C)c1
InChIInChI=1S/C86H96/c1-79(2,3)53-35-49(36-54(43-53)80(4,5)6)61-31-33-63(51-39-57(83(13,14)15)45-58(40-51)84(16,17)18)77-71-47-69-66-28-26-30-68-74(66)72(48-70(69)65-27-25-29-67(73(65)71)75(61)77)78-64(52-41-59(85(19,20)21)46-60(42-52)86(22,23)24)34-32-62(76(68)78)50-37-55(81(7,8)9)44-56(38-50)82(10,11)12/h25-48H,1-24H3
InChIKeyOHFWLMVHJJDVRQ-UHFFFAOYSA-N
XLogP25.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.71
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene with MolForge

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Related Compounds

20-(3,5-ditert-butylphenyl)-27-naphthalen-1-yl-9-phenyl-6-(2-phenylphenyl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene
CID 58121951
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
6,9,20,27-tetrakis(4-tert-butylphenyl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;6,9,20,27-tetrakis(3,5-ditert-butylphenyl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;6,9,20,27-tetrakis(2-methylphenyl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;6,9,20,27-tetrakis(2-phenylphenyl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;6,9,20,27-tetranaphthalen-1-ylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene;6,9,20,27-tetraphenylnonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaene
CID 162240325
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
6,9-bis(2,6-dimethylphenyl)-20,23-diphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1,3,5,7,9,11,13,15(30),16,18(29),19,21,23,25,27-pentadecaene
CID 123260082
6,9,20,23-tetraphenyl-13-propan-2-yloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene
CID 58309481
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
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
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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
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3,19-bis(3,5-ditert-butylphenyl)-10,32-bis[2,6-di(propan-2-yl)phenyl]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(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
CID 140785302
18-(3,5-ditert-butylphenyl)-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348364
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CID 178182217

Frequently Asked Questions

What is the IUPAC name of 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene?
The IUPAC name of 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene (CID 58309449) is 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene.
What is the SMILES notation for 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene?
The canonical SMILES for 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene is CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c4cc5c(cc6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c7c7cccc5c76)c5cccc(c23)c54)cc(C(C)(C)C)c1.
What is the InChIKey of 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene?
The InChIKey is OHFWLMVHJJDVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H96/c1-79(2,3)53-35-49(36-54(43-53)80(4,5)6)61-31-33-63(51-39-57(83(13,14)15)45-58(40-51)84(16,17)18)77-71-47-69-66-28-26-30-68-74(66)72(48-70(69)65-27-25-29-67(73(65)71)75(61)77)78-64(52-41-59(85(19,20)21)46-60(42-52)86(22,23)24)34-32-62(76(68)78)50-37-55(81(7,8)9)44-56(38-50)82(10,11)12/h25-48H,1-24H3.
What are the key properties of 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene?
6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene has a molecular weight of 1129.71 g/mol, XLogP of 25.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,20,23-tetrakis(3,5-ditert-butylphenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(29),2,4(30),5,7,9,11,13,15,17,19,21,23,25,27-pentadecaene is sourced from PubChem (CID 58309449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).