6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine

C68H66N2 — CID 167415039

IUPAC6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine
SMILESCC(C)(C)c1cc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1
InChIInChI=1S/C68H66N2/c1-65(2,3)49-27-33-61-57(41-49)58-42-50(66(4,5)6)28-34-62(58)70(61)60-32-26-46-23-29-55-59(31-25-45-24-30-56(60)64(46)63(45)55)69(54-39-51(67(7,8)9)38-52(40-54)68(10,11)12)53-36-47(43-19-15-13-16-20-43)35-48(37-53)44-21-17-14-18-22-44/h13-42H,1-12H3
InChIKeyXDEKFHXFJOOPBK-UHFFFAOYSA-N
MW911.29 g/mol
LogP19.67
Rot. Bonds6

About 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine

6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine (PubChem CID 167415039) has the molecular formula C68H66N2 and a molecular weight of 911.29 g/mol. Its IUPAC name is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine.

Molecular Properties

Compound Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine
PubChem CID167415039
Molecular FormulaC68H66N2
Molecular Weight911.29 g/mol
Exact Mass910.52
IUPAC Name6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine
SMILESCC(C)(C)c1cc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1
InChIInChI=1S/C68H66N2/c1-65(2,3)49-27-33-61-57(41-49)58-42-50(66(4,5)6)28-34-62(58)70(61)60-32-26-46-23-29-55-59(31-25-45-24-30-56(60)64(46)63(45)55)69(54-39-51(67(7,8)9)38-52(40-54)68(10,11)12)53-36-47(43-19-15-13-16-20-43)35-48(37-53)44-21-17-14-18-22-44/h13-42H,1-12H3
InChIKeyXDEKFHXFJOOPBK-UHFFFAOYSA-N
XLogP19.67
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.29
LogP ≤ 519.67
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-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415245
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]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414948
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
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-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
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-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167415758
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine?
The IUPAC name of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine (CID 167415039) is 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine.
What is the SMILES notation for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine?
The canonical SMILES for 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine is CC(C)(C)c1cc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3ccc4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc5ccc2c3c54)cc(C(C)(C)C)c1.
What is the InChIKey of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine?
The InChIKey is XDEKFHXFJOOPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2/c1-65(2,3)49-27-33-61-57(41-49)58-42-50(66(4,5)6)28-34-62(58)70(61)60-32-26-46-23-29-55-59(31-25-45-24-30-56(60)64(46)63(45)55)69(54-39-51(67(7,8)9)38-52(40-54)68(10,11)12)53-36-47(43-19-15-13-16-20-43)35-48(37-53)44-21-17-14-18-22-44/h13-42H,1-12H3.
What are the key properties of 6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine?
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine has a molecular weight of 911.29 g/mol, XLogP of 19.67, 6 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-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine is sourced from PubChem (CID 167415039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).