6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline

C58H62N2 — CID 67991348

IUPAC6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline
SMILESCc1ccc2c(-c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc3)cc3c(cc(-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c4ccc(C)nc43)c2n1
InChIInChI=1S/C58H62N2/c1-35-15-27-45-49(47-31-41(57(9,10)11)25-29-43(47)37-17-21-39(22-18-37)55(3,4)5)34-52-51(53(45)59-35)33-50(46-28-16-36(2)60-54(46)52)48-32-42(58(12,13)14)26-30-44(48)38-19-23-40(24-20-38)56(6,7)8/h15-34H,1-14H3
InChIKeyCMGRNGHYXHADPL-UHFFFAOYSA-N
MW787.15 g/mol
LogP16.41
Rot. Bonds4

About 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline

6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline (PubChem CID 67991348) has the molecular formula C58H62N2 and a molecular weight of 787.15 g/mol. Its IUPAC name is 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline.

Molecular Properties

Compound Name6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline
PubChem CID67991348
Molecular FormulaC58H62N2
Molecular Weight787.15 g/mol
Exact Mass786.49
IUPAC Name6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline
SMILESCc1ccc2c(-c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc3)cc3c(cc(-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c4ccc(C)nc43)c2n1
InChIInChI=1S/C58H62N2/c1-35-15-27-45-49(47-31-41(57(9,10)11)25-29-43(47)37-17-21-39(22-18-37)55(3,4)5)34-52-51(53(45)59-35)33-50(46-28-16-36(2)60-54(46)52)48-32-42(58(12,13)14)26-30-44(48)38-19-23-40(24-20-38)56(6,7)8/h15-34H,1-14H3
InChIKeyCMGRNGHYXHADPL-UHFFFAOYSA-N
XLogP16.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.15
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline?
The IUPAC name of 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline (CID 67991348) is 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline.
What is the SMILES notation for 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline?
The canonical SMILES for 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline is Cc1ccc2c(-c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc3)cc3c(cc(-c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c4ccc(C)nc43)c2n1.
What is the InChIKey of 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline?
The InChIKey is CMGRNGHYXHADPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62N2/c1-35-15-27-45-49(47-31-41(57(9,10)11)25-29-43(47)37-17-21-39(22-18-37)55(3,4)5)34-52-51(53(45)59-35)33-50(46-28-16-36(2)60-54(46)52)48-32-42(58(12,13)14)26-30-44(48)38-19-23-40(24-20-38)56(6,7)8/h15-34H,1-14H3.
What are the key properties of 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline?
6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline has a molecular weight of 787.15 g/mol, XLogP of 16.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3,9-dimethylquinolino[8,7-h]quinoline is sourced from PubChem (CID 67991348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).