14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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

C64H62 — CID 58401953

IUPAC14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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
SMILESCc1ccc2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3c3cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc7c7ccc(C)c(c5ccc4c1c23)c76
InChIInChI=1S/C64H62/c1-35-15-19-47-45-21-17-37(39-25-41(61(3,4)5)31-42(26-39)62(6,7)8)29-51(45)55-33-53-49(57(35)59(47)55)23-24-50-54(53)34-56-52-30-38(18-22-46(52)48-20-16-36(2)58(50)60(48)56)40-27-43(63(9,10)11)32-44(28-40)64(12,13)14/h15-34H,1-14H3
InChIKeyVZAHKKNHKIYSDO-UHFFFAOYSA-N
MW831.20 g/mol
LogP18.93
Rot. Bonds2

About 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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

14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 58401953) has the molecular formula C64H62 and a molecular weight of 831.20 g/mol. Its IUPAC name is 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 Name14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 CID58401953
Molecular FormulaC64H62
Molecular Weight831.20 g/mol
Exact Mass830.49
IUPAC Name14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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
SMILESCc1ccc2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3c3cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc7c7ccc(C)c(c5ccc4c1c23)c76
InChIInChI=1S/C64H62/c1-35-15-19-47-45-21-17-37(39-25-41(61(3,4)5)31-42(26-39)62(6,7)8)29-51(45)55-33-53-49(57(35)59(47)55)23-24-50-54(53)34-56-52-30-38(18-22-46(52)48-20-16-36(2)58(50)60(48)56)40-27-43(63(9,10)11)32-44(28-40)64(12,13)14/h15-34H,1-14H3
InChIKeyVZAHKKNHKIYSDO-UHFFFAOYSA-N
XLogP18.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.20
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 58401953) is 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 Cc1ccc2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3c3cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)ccc7c7ccc(C)c(c5ccc4c1c23)c76.
What is the InChIKey of 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 VZAHKKNHKIYSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62/c1-35-15-19-47-45-21-17-37(39-25-41(61(3,4)5)31-42(26-39)62(6,7)8)29-51(45)55-33-53-49(57(35)59(47)55)23-24-50-54(53)34-56-52-30-38(18-22-46(52)48-20-16-36(2)58(50)60(48)56)40-27-43(63(9,10)11)32-44(28-40)64(12,13)14/h15-34H,1-14H3.
What are the key properties of 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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?
14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 831.20 g/mol, XLogP of 18.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[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 58401953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).