6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine

C66H54N2 — CID 167415011

IUPAC6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4ccccc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C66H54N2/c1-65(2,3)50-30-38-61-56(41-50)57-42-51(66(4,5)6)31-39-62(57)68(61)60-37-29-47-26-34-54-59(36-28-46-27-35-55(60)64(47)63(46)54)67(58-23-14-13-22-53(58)45-18-11-8-12-19-45)52-32-24-44(25-33-52)49-21-15-20-48(40-49)43-16-9-7-10-17-43/h7-42H,1-6H3
InChIKeyPEWZCMZJJGTTDA-UHFFFAOYSA-N
MW875.17 g/mol
LogP18.75
Rot. Bonds7

About 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine

6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine (PubChem CID 167415011) 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-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine.

Molecular Properties

Compound Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine
PubChem CID167415011
Molecular FormulaC66H54N2
Molecular Weight875.17 g/mol
Exact Mass874.43
IUPAC Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4ccccc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C66H54N2/c1-65(2,3)50-30-38-61-56(41-50)57-42-51(66(4,5)6)31-39-62(57)68(61)60-37-29-47-26-34-54-59(36-28-46-27-35-55(60)64(47)63(46)54)67(58-23-14-13-22-53(58)45-18-11-8-12-19-45)52-32-24-44(25-33-52)49-21-15-20-48(40-49)43-16-9-7-10-17-43/h7-42H,1-6H3
InChIKeyPEWZCMZJJGTTDA-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-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368
N-(4-tert-butyl-2-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)pyren-1-amine
CID 167414928
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
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
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
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
N-[2,6-bis(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[2-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415660
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
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-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

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine?
The IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine (CID 167415011) is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine.
What is the SMILES notation for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine?
The canonical SMILES for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2ccc3c(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4ccccc4-c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine?
The InChIKey is PEWZCMZJJGTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N2/c1-65(2,3)50-30-38-61-56(41-50)57-42-51(66(4,5)6)31-39-62(57)68(61)60-37-29-47-26-34-54-59(36-28-46-27-35-55(60)64(47)63(46)54)67(58-23-14-13-22-53(58)45-18-11-8-12-19-45)52-32-24-44(25-33-52)49-21-15-20-48(40-49)43-16-9-7-10-17-43/h7-42H,1-6H3.
What are the key properties of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine?
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-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-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).