N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine

C62H62N2 — CID 167415245

IUPACN-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2cc(-c3ccccc3)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C62H62N2/c1-59(2,3)43-22-26-47(27-23-43)63(48-35-42(39-16-14-13-15-17-39)34-46(36-48)62(10,11)12)53-30-20-40-19-29-50-54(31-21-41-18-28-49(53)57(40)58(41)50)64-55-32-24-44(60(4,5)6)37-51(55)52-38-45(61(7,8)9)25-33-56(52)64/h13-38H,1-12H3
InChIKeyJSOXQLWACBSYGR-UHFFFAOYSA-N
MW835.19 g/mol
LogP18.01
Rot. Bonds5

About N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine

N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (PubChem CID 167415245) has the molecular formula C62H62N2 and a molecular weight of 835.19 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
PubChem CID167415245
Molecular FormulaC62H62N2
Molecular Weight835.19 g/mol
Exact Mass834.49
IUPAC NameN-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
SMILESCC(C)(C)c1ccc(N(c2cc(-c3ccccc3)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C62H62N2/c1-59(2,3)43-22-26-47(27-23-43)63(48-35-42(39-16-14-13-15-17-39)34-46(36-48)62(10,11)12)53-30-20-40-19-29-50-54(31-21-41-18-28-49(53)57(40)58(41)50)64-55-32-24-44(60(4,5)6)37-51(55)52-38-45(61(7,8)9)25-33-56(52)64/h13-38H,1-12H3
InChIKeyJSOXQLWACBSYGR-UHFFFAOYSA-N
XLogP18.01
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.19
LogP ≤ 518.01
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-[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-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414948
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-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
N-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415262
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415714
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]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(2,6-dimethyl-4-phenylphenyl)phenyl]pyren-1-amine
CID 167414933
N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
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-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (CID 167415245) is N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is CC(C)(C)c1ccc(N(c2cc(-c3ccccc3)cc(C(C)(C)C)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
The InChIKey is JSOXQLWACBSYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N2/c1-59(2,3)43-22-26-47(27-23-43)63(48-35-42(39-16-14-13-15-17-39)34-46(36-48)62(10,11)12)53-30-20-40-19-29-50-54(31-21-41-18-28-49(53)57(40)58(41)50)64-55-32-24-44(60(4,5)6)37-51(55)52-38-45(61(7,8)9)25-33-56(52)64/h13-38H,1-12H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?
N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine has a molecular weight of 835.19 g/mol, XLogP of 18.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is sourced from PubChem (CID 167415245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).