8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene

C68H70 — CID 58402080

IUPAC8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
SMILESCC(C)c1ccc2c(c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4ccc5c(cc6c7ccc(C(C)C)cc7c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc5c76)c4cc2c31
InChIInChI=1S/C68H70/c1-37(2)39-17-19-49-53(27-39)59-31-43(41-23-45(65(5,6)7)33-46(24-41)66(8,9)10)29-57-51-21-22-52-56(55(51)35-61(49)63(57)59)36-62-50-20-18-40(38(3)4)28-54(50)60-32-44(30-58(52)64(60)62)42-25-47(67(11,12)13)34-48(26-42)68(14,15)16/h17-38H,1-16H3
InChIKeyCETHKOLUFVSXFC-UHFFFAOYSA-N
MW887.31 g/mol
LogP20.56
Rot. Bonds4

About 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene

8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene (PubChem CID 58402080) has the molecular formula C68H70 and a molecular weight of 887.31 g/mol. Its IUPAC name is 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene.

Molecular Properties

Compound Name8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
PubChem CID58402080
Molecular FormulaC68H70
Molecular Weight887.31 g/mol
Exact Mass886.55
IUPAC Name8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene
SMILESCC(C)c1ccc2c(c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4ccc5c(cc6c7ccc(C(C)C)cc7c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc5c76)c4cc2c31
InChIInChI=1S/C68H70/c1-37(2)39-17-19-49-53(27-39)59-31-43(41-23-45(65(5,6)7)33-46(24-41)66(8,9)10)29-57-51-21-22-52-56(55(51)35-61(49)63(57)59)36-62-50-20-18-40(38(3)4)28-54(50)60-32-44(30-58(52)64(60)62)42-25-47(67(11,12)13)34-48(26-42)68(14,15)16/h17-38H,1-16H3
InChIKeyCETHKOLUFVSXFC-UHFFFAOYSA-N
XLogP20.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.31
LogP ≤ 520.56
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(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
The IUPAC name of 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene (CID 58402080) is 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene.
What is the SMILES notation for 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
The canonical SMILES for 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene is CC(C)c1ccc2c(c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4ccc5c(cc6c7ccc(C(C)C)cc7c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc5c76)c4cc2c31.
What is the InChIKey of 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
The InChIKey is CETHKOLUFVSXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70/c1-37(2)39-17-19-49-53(27-39)59-31-43(41-23-45(65(5,6)7)33-46(24-41)66(8,9)10)29-57-51-21-22-52-56(55(51)35-61(49)63(57)59)36-62-50-20-18-40(38(3)4)28-54(50)60-32-44(30-58(52)64(60)62)42-25-47(67(11,12)13)34-48(26-42)68(14,15)16/h17-38H,1-16H3.
What are the key properties of 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene?
8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene has a molecular weight of 887.31 g/mol, XLogP of 20.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,31-bis(3,5-ditert-butylphenyl)-13,26-di(propan-2-yl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1,3,5,7,9,11(16),12,14,17(34),18,20,22(33),23(28),24,26,29,31-heptadecaene is sourced from PubChem (CID 58402080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).