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

C58H40 — CID 123260082

IUPAC6,9-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
SMILESCc1cccc(C)c1-c1ccc(-c2c(C)cccc2C)c2c3cc4c(cc5c6c(-c7ccccc7)ccc(-c7ccccc7)c6c6cccc4c65)c4cccc(c12)c43
InChIInChI=1S/C58H40/c1-33-15-11-16-34(2)51(33)45-29-30-46(52-35(3)17-12-18-36(52)4)58-50-32-48-41-23-13-25-43-53(41)49(31-47(48)42-24-14-26-44(54(42)50)57(45)58)56-40(38-21-9-6-10-22-38)28-27-39(55(43)56)37-19-7-5-8-20-37/h5-32H,1-4H3
InChIKeyBGIXYTQNJXHCFX-UHFFFAOYSA-N
MW736.96 g/mol
LogP16.54
Rot. Bonds4

About 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

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 (PubChem CID 123260082) has the molecular formula C58H40 and a molecular weight of 736.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,9-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
PubChem CID123260082
Molecular FormulaC58H40
Molecular Weight736.96 g/mol
Exact Mass736.31
IUPAC Name6,9-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
SMILESCc1cccc(C)c1-c1ccc(-c2c(C)cccc2C)c2c3cc4c(cc5c6c(-c7ccccc7)ccc(-c7ccccc7)c6c6cccc4c65)c4cccc(c12)c43
InChIInChI=1S/C58H40/c1-33-15-11-16-34(2)51(33)45-29-30-46(52-35(3)17-12-18-36(52)4)58-50-32-48-41-23-13-25-43-53(41)49(31-47(48)42-24-14-26-44(54(42)50)57(45)58)56-40(38-21-9-6-10-22-38)28-27-39(55(43)56)37-19-7-5-8-20-37/h5-32H,1-4H3
InChIKeyBGIXYTQNJXHCFX-UHFFFAOYSA-N
XLogP16.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 516.54
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-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 with MolForge

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Related Compounds

6,9-bis(2-methylphenyl)-20,27-diphenylnonacyclo[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;ethane
CID 143896956
8-(2,6-dimethylphenyl)-21,22-dimethyl-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(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58068102
8-(2,6-dimethylphenyl)-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21,23,25(33),26,28,30-heptadecaene
CID 123301844
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
10-(2,6-dimethylphenyl)-3,15-bis(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068175
3,15-bis(2-methylphenyl)-8-phenyloctacyclo[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 168812662
3,10,15,20,23-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 58068216
7-methyl-3,15,20,23-tetraphenyloctacyclo[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),10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 58068262
32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
CID 123316224
6-methyl-21-phenylnonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3(34),4,6,8,10,12(33),13,15,17(31),18,20,22,24,26(32),27,29-heptadecaene
CID 147672921
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
3,10,19-triphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1ccc(-c2c(C)cccc2C)c2c3cc4c(cc5c6c(-c7ccccc7)ccc(-c7ccccc7)c6c6cccc4c65)c4cccc(c12)c43.
What is the InChIKey of 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?
The InChIKey is BGIXYTQNJXHCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40/c1-33-15-11-16-34(2)51(33)45-29-30-46(52-35(3)17-12-18-36(52)4)58-50-32-48-41-23-13-25-43-53(41)49(31-47(48)42-24-14-26-44(54(42)50)57(45)58)56-40(38-21-9-6-10-22-38)28-27-39(55(43)56)37-19-7-5-8-20-37/h5-32H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 736.96 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123260082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).