8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene

C68H54 — CID 58402086

IUPAC8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc4c5cc6c7cc(-c8ccc(C)cc8)ccc7c7cc(-c8ccc(C(C)(C)C)cc8)cc(c5ccc4c4cc(-c5ccc(C(C)(C)C)cc5)cc3c42)c76)cc1
InChIInChI=1S/C68H54/c1-39-9-13-41(14-10-39)45-21-27-51-55(31-45)63-37-57-53(61-35-47(33-59(51)65(61)63)43-17-23-49(24-18-43)67(3,4)5)29-30-54-58(57)38-64-56-32-46(42-15-11-40(2)12-16-42)22-28-52(56)60-34-48(36-62(54)66(60)64)44-19-25-50(26-20-44)68(6,7)8/h9-38H,1-8H3
InChIKeyLXYQIYMGFCIVMN-UHFFFAOYSA-N
MW871.18 g/mol
LogP19.67
Rot. Bonds4

About 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene

8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene (PubChem CID 58402086) has the molecular formula C68H54 and a molecular weight of 871.18 g/mol. Its IUPAC name is 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene.

Molecular Properties

Compound Name8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
PubChem CID58402086
Molecular FormulaC68H54
Molecular Weight871.18 g/mol
Exact Mass870.42
IUPAC Name8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc4c5cc6c7cc(-c8ccc(C)cc8)ccc7c7cc(-c8ccc(C(C)(C)C)cc8)cc(c5ccc4c4cc(-c5ccc(C(C)(C)C)cc5)cc3c42)c76)cc1
InChIInChI=1S/C68H54/c1-39-9-13-41(14-10-39)45-21-27-51-55(31-45)63-37-57-53(61-35-47(33-59(51)65(61)63)43-17-23-49(24-18-43)67(3,4)5)29-30-54-58(57)38-64-56-32-46(42-15-11-40(2)12-16-42)22-28-52(56)60-34-48(36-62(54)66(60)64)44-19-25-50(26-20-44)68(6,7)8/h9-38H,1-8H3
InChIKeyLXYQIYMGFCIVMN-UHFFFAOYSA-N
XLogP19.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.18
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
The IUPAC name of 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene (CID 58402086) is 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene.
What is the SMILES notation for 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
The canonical SMILES for 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene is Cc1ccc(-c2ccc3c(c2)c2cc4c5cc6c7cc(-c8ccc(C)cc8)ccc7c7cc(-c8ccc(C(C)(C)C)cc8)cc(c5ccc4c4cc(-c5ccc(C(C)(C)C)cc5)cc3c42)c76)cc1.
What is the InChIKey of 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
The InChIKey is LXYQIYMGFCIVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54/c1-39-9-13-41(14-10-39)45-21-27-51-55(31-45)63-37-57-53(61-35-47(33-59(51)65(61)63)43-17-23-49(24-18-43)67(3,4)5)29-30-54-58(57)38-64-56-32-46(42-15-11-40(2)12-16-42)22-28-52(56)60-34-48(36-62(54)66(60)64)44-19-25-50(26-20-44)68(6,7)8/h9-38H,1-8H3.
What are the key properties of 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene?
8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene has a molecular weight of 871.18 g/mol, XLogP of 19.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene is sourced from PubChem (CID 58402086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).