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

C66H54N2 — CID 167415124

IUPAC6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccc(-c6ccccc6)cc5)c4)ccc4ccc1c2c43
InChIInChI=1S/C66H54N2/c1-65(2,3)51-31-37-61-57(41-51)58-42-52(66(4,5)6)32-38-62(58)68(61)60-36-30-48-27-33-55-59(35-29-47-28-34-56(60)64(48)63(47)55)67(53-21-13-19-49(39-53)44-17-11-8-12-18-44)54-22-14-20-50(40-54)46-25-23-45(24-26-46)43-15-9-7-10-16-43/h7-42H,1-6H3
InChIKeyZLRSICHUVODKGZ-UHFFFAOYSA-N
MW875.17 g/mol
LogP18.75
Rot. Bonds7

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

6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine (PubChem CID 167415124) has the molecular formula C66H54N2 and a molecular weight of 875.17 g/mol. Its IUPAC name is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine.

Molecular Properties

Compound Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
PubChem CID167415124
Molecular FormulaC66H54N2
Molecular Weight875.17 g/mol
Exact Mass874.43
IUPAC Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccc(-c6ccccc6)cc5)c4)ccc4ccc1c2c43
InChIInChI=1S/C66H54N2/c1-65(2,3)51-31-37-61-57(41-51)58-42-52(66(4,5)6)32-38-62(58)68(61)60-36-30-48-27-33-55-59(35-29-47-28-34-56(60)64(48)63(47)55)67(53-21-13-19-49(39-53)44-17-11-8-12-18-44)54-22-14-20-50(40-54)46-25-23-45(24-26-46)43-15-9-7-10-16-43/h7-42H,1-6H3
InChIKeyZLRSICHUVODKGZ-UHFFFAOYSA-N
XLogP18.75
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.17
LogP ≤ 518.75
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-(4-phenylphenyl)pyren-1-amine
CID 167415758
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-(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-(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
N-(3-tert-butyl-5-phenylphenyl)-6-carbazol-9-yl-N-(3-phenylphenyl)pyren-1-amine
CID 167415378
6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine?
The IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine (CID 167415124) is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine.
What is the SMILES notation for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine?
The canonical SMILES for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cccc(-c5ccc(-c6ccccc6)cc5)c4)ccc4ccc1c2c43.
What is the InChIKey of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine?
The InChIKey is ZLRSICHUVODKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N2/c1-65(2,3)51-31-37-61-57(41-51)58-42-52(66(4,5)6)32-38-62(58)68(61)60-36-30-48-27-33-55-59(35-29-47-28-34-56(60)64(48)63(47)55)67(53-21-13-19-49(39-53)44-17-11-8-12-18-44)54-22-14-20-50(40-54)46-25-23-45(24-26-46)43-15-9-7-10-16-43/h7-42H,1-6H3.
What are the key properties of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine?
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine has a molecular weight of 875.17 g/mol, XLogP of 18.75, 7 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-[3-(4-phenylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).