6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine

C60H50N2 — CID 167415368

IUPAC6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccccc5)ccc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C60H50N2/c1-59(2,3)44-27-34-54-50(37-44)51-38-45(60(4,5)6)28-35-55(51)62(54)53-33-26-42-22-30-48-52(32-25-41-23-31-49(53)58(42)57(41)48)61(46-20-14-9-15-21-46)56-36-43(39-16-10-7-11-17-39)24-29-47(56)40-18-12-8-13-19-40/h7-38H,1-6H3
InChIKeyAJIRWPYCWPBITF-UHFFFAOYSA-N
MW799.07 g/mol
LogP17.08
Rot. Bonds6

About 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine

6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine (PubChem CID 167415368) 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-(2,5-diphenylphenyl)-N-phenylpyren-1-amine.

Molecular Properties

Compound Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
PubChem CID167415368
Molecular FormulaC60H50N2
Molecular Weight799.07 g/mol
Exact Mass798.40
IUPAC Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccccc5)ccc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C60H50N2/c1-59(2,3)44-27-34-54-50(37-44)51-38-45(60(4,5)6)28-35-55(51)62(54)53-33-26-42-22-30-48-52(32-25-41-23-31-49(53)58(42)57(41)48)61(46-20-14-9-15-21-46)56-36-43(39-16-10-7-11-17-39)24-29-47(56)40-18-12-8-13-19-40/h7-38H,1-6H3
InChIKeyAJIRWPYCWPBITF-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-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine
CID 167415011
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167415629
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167415758
N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415884
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-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
N-[4-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-[4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415099
N-[5-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167415317
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-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-N-(3-tert-butyl-4-phenylphenyl)-N-(5-tert-butyl-2-phenylphenyl)pyren-1-amine
CID 167414810
N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(4-tert-butylphenyl)-6-carbazol-9-ylpyren-1-amine
CID 167415624

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine?
The IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine (CID 167415368) is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine.
What is the SMILES notation for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine?
The canonical SMILES for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccccc5)ccc4-c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine?
The InChIKey is AJIRWPYCWPBITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N2/c1-59(2,3)44-27-34-54-50(37-44)51-38-45(60(4,5)6)28-35-55(51)62(54)53-33-26-42-22-30-48-52(32-25-41-23-31-49(53)58(42)57(41)48)61(46-20-14-9-15-21-46)56-36-43(39-16-10-7-11-17-39)24-29-47(56)40-18-12-8-13-19-40/h7-38H,1-6H3.
What are the key properties of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine?
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-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-(2,5-diphenylphenyl)-N-phenylpyren-1-amine is sourced from PubChem (CID 167415368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).