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

C78H78N2 — CID 167415099

IUPACN-[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
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C78H78N2/c1-74(2,3)55-28-16-49(17-29-55)50-20-35-60(36-21-50)79(61-37-22-51(23-38-61)62-41-32-57(76(7,8)9)46-65(62)52-18-30-56(31-19-52)75(4,5)6)68-42-26-53-25-40-64-69(43-27-54-24-39-63(68)72(53)73(54)64)80-70-44-33-58(77(10,11)12)47-66(70)67-48-59(78(13,14)15)34-45-71(67)80/h16-48H,1-15H3
InChIKeyIIKAQVSHNSZEQW-UHFFFAOYSA-N
MW1043.50 g/mol
LogP22.64
Rot. Bonds7

About 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

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 (PubChem CID 167415099) has the molecular formula C78H78N2 and a molecular weight of 1043.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167415099
Molecular FormulaC78H78N2
Molecular Weight1043.50 g/mol
Exact Mass1042.62
IUPAC NameN-[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
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc2)cc1
InChIInChI=1S/C78H78N2/c1-74(2,3)55-28-16-49(17-29-55)50-20-35-60(36-21-50)79(61-37-22-51(23-38-61)62-41-32-57(76(7,8)9)46-65(62)52-18-30-56(31-19-52)75(4,5)6)68-42-26-53-25-40-64-69(43-27-54-24-39-63(68)72(53)73(54)64)80-70-44-33-58(77(10,11)12)47-66(70)67-48-59(78(13,14)15)34-45-71(67)80/h16-48H,1-15H3
InChIKeyIIKAQVSHNSZEQW-UHFFFAOYSA-N
XLogP22.64
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.50
LogP ≤ 522.64
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-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
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
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
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2,5-diphenylphenyl)-N-phenylpyren-1-amine
CID 167415368
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
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167415758
N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414960
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-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
6-(3,6-ditert-butylcarbazol-9-yl)-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]pyren-1-amine
CID 167415011
N-[4-tert-butyl-3-(3,4-ditert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415805

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)cc3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IIKAQVSHNSZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78N2/c1-74(2,3)55-28-16-49(17-29-55)50-20-35-60(36-21-50)79(61-37-22-51(23-38-61)62-41-32-57(76(7,8)9)46-65(62)52-18-30-56(31-19-52)75(4,5)6)68-42-26-53-25-40-64-69(43-27-54-24-39-63(68)72(53)73(54)64)80-70-44-33-58(77(10,11)12)47-66(70)67-48-59(78(13,14)15)34-45-71(67)80/h16-48H,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 1043.50 g/mol, XLogP of 22.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167415099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).