6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine

C60H50N2 — CID 167415758

IUPAC6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc(-c5ccccc5)c4)ccc4ccc1c2c43
InChIInChI=1S/C60H50N2/c1-59(2,3)45-26-34-55-51(37-45)52-38-46(60(4,5)6)27-35-56(52)62(55)54-33-25-43-22-30-49-53(32-24-42-23-31-50(54)58(43)57(42)49)61(47-28-20-41(21-29-47)39-14-9-7-10-15-39)48-19-13-18-44(36-48)40-16-11-8-12-17-40/h7-38H,1-6H3
InChIKeyAUDZIQDFHDZBJP-UHFFFAOYSA-N
MW799.07 g/mol
LogP17.08
Rot. Bonds6

About 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine

6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine (PubChem CID 167415758) has the molecular formula C60H50N2 and a molecular weight of 799.07 g/mol. Its IUPAC name is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine.

Molecular Properties

Compound Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
PubChem CID167415758
Molecular FormulaC60H50N2
Molecular Weight799.07 g/mol
Exact Mass798.40
IUPAC Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc(-c5ccccc5)c4)ccc4ccc1c2c43
InChIInChI=1S/C60H50N2/c1-59(2,3)45-26-34-55-51(37-45)52-38-46(60(4,5)6)27-35-56(52)62(55)54-33-25-43-22-30-49-53(32-24-42-23-31-50(54)58(43)57(42)49)61(47-28-20-41(21-29-47)39-14-9-7-10-15-39)48-19-13-18-44(36-48)40-16-11-8-12-17-40/h7-38H,1-6H3
InChIKeyAUDZIQDFHDZBJP-UHFFFAOYSA-N
XLogP17.08
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.07
LogP ≤ 517.08
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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Related Compounds

6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415639
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine
CID 167414928
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368
N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415245
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine
CID 167415011
N-[4-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415757
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415039
N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415768
6-carbazol-9-yl-N-phenyl-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167414887
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414948

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
The IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine (CID 167415758) is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine.
What is the SMILES notation for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
The canonical SMILES for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccc(-c5ccccc5)cc4)c4cccc(-c5ccccc5)c4)ccc4ccc1c2c43.
What is the InChIKey of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
The InChIKey is AUDZIQDFHDZBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N2/c1-59(2,3)45-26-34-55-51(37-45)52-38-46(60(4,5)6)27-35-56(52)62(55)54-33-25-43-22-30-49-53(32-24-42-23-31-50(54)58(43)57(42)49)61(47-28-20-41(21-29-47)39-14-9-7-10-15-39)48-19-13-18-44(36-48)40-16-11-8-12-17-40/h7-38H,1-6H3.
What are the key properties of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine has a molecular weight of 799.07 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine is sourced from PubChem (CID 167415758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).