N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine

C64H58N2 — CID 167414928

IUPACN-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c(-c2ccccc2)c1
InChIInChI=1S/C64H58N2/c1-62(2,3)46-27-34-57(52(38-46)42-19-14-11-15-20-42)65(49-22-16-21-45(37-49)41-17-12-10-13-18-41)55-32-25-43-24-31-51-56(33-26-44-23-30-50(55)60(43)61(44)51)66-58-35-28-47(63(4,5)6)39-53(58)54-40-48(64(7,8)9)29-36-59(54)66/h10-40H,1-9H3
InChIKeySHZAOVUVWZSZEZ-UHFFFAOYSA-N
MW855.18 g/mol
LogP18.38
Rot. Bonds6

About N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine

N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine (PubChem CID 167414928) has the molecular formula C64H58N2 and a molecular weight of 855.18 g/mol. Its IUPAC name is N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine.

Molecular Properties

Compound NameN-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine
PubChem CID167414928
Molecular FormulaC64H58N2
Molecular Weight855.18 g/mol
Exact Mass854.46
IUPAC NameN-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c(-c2ccccc2)c1
InChIInChI=1S/C64H58N2/c1-62(2,3)46-27-34-57(52(38-46)42-19-14-11-15-20-42)65(49-22-16-21-45(37-49)41-17-12-10-13-18-41)55-32-25-43-24-31-51-56(33-26-44-23-30-50(55)60(43)61(44)51)66-58-35-28-47(63(4,5)6)39-53(58)54-40-48(64(7,8)9)29-36-59(54)66/h10-40H,1-9H3
InChIKeySHZAOVUVWZSZEZ-UHFFFAOYSA-N
XLogP18.38
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.18
LogP ≤ 518.38
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

N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine
CID 167415297
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167415758
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-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368
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-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
CID 167415847
N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167415405
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
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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine?
The IUPAC name of N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine (CID 167414928) is N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine.
What is the SMILES notation for N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine?
The canonical SMILES for N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine is CC(C)(C)c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)c(-c2ccccc2)c1.
What is the InChIKey of N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine?
The InChIKey is SHZAOVUVWZSZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N2/c1-62(2,3)46-27-34-57(52(38-46)42-19-14-11-15-20-42)65(49-22-16-21-45(37-49)41-17-12-10-13-18-41)55-32-25-43-24-31-51-56(33-26-44-23-30-50(55)60(43)61(44)51)66-58-35-28-47(63(4,5)6)39-53(58)54-40-48(64(7,8)9)29-36-59(54)66/h10-40H,1-9H3.
What are the key properties of N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine?
N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine has a molecular weight of 855.18 g/mol, XLogP of 18.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine is sourced from PubChem (CID 167414928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).