6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine

C68H66N2 — CID 167415185

IUPAC6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1cc(-c2cccc(N(c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C68H66N2/c1-65(2,3)49-35-47(36-50(41-49)66(4,5)6)45-19-17-21-53(39-45)69(54-22-18-20-46(40-54)48-37-51(67(7,8)9)42-52(38-48)68(10,11)12)61-33-29-43-28-32-58-62(34-30-44-27-31-57(61)63(43)64(44)58)70-59-25-15-13-23-55(59)56-24-14-16-26-60(56)70/h13-42H,1-12H3
InChIKeyRYUVQUYONDLTJU-UHFFFAOYSA-N
MW911.29 g/mol
LogP19.67
Rot. Bonds6

About 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine

6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine (PubChem CID 167415185) has the molecular formula C68H66N2 and a molecular weight of 911.29 g/mol. Its IUPAC name is 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.

Molecular Properties

Compound Name6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
PubChem CID167415185
Molecular FormulaC68H66N2
Molecular Weight911.29 g/mol
Exact Mass910.52
IUPAC Name6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1cc(-c2cccc(N(c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C68H66N2/c1-65(2,3)49-35-47(36-50(41-49)66(4,5)6)45-19-17-21-53(39-45)69(54-22-18-20-46(40-54)48-37-51(67(7,8)9)42-52(38-48)68(10,11)12)61-33-29-43-28-32-58-62(34-30-44-27-31-57(61)63(43)64(44)58)70-59-25-15-13-23-55(59)56-24-14-16-26-60(56)70/h13-42H,1-12H3
InChIKeyRYUVQUYONDLTJU-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

6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918
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
N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766
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
N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167414983
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
N-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-N-[4-tert-butyl-2-(3-phenylphenyl)phenyl]-6-carbazol-9-ylpyren-1-amine
CID 167415847
6-carbazol-9-yl-N-phenyl-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167414887
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124

Frequently Asked Questions

What is the IUPAC name of 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
The IUPAC name of 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine (CID 167415185) is 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.
What is the SMILES notation for 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
The canonical SMILES for 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is CC(C)(C)c1cc(-c2cccc(N(c3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
The InChIKey is RYUVQUYONDLTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2/c1-65(2,3)49-35-47(36-50(41-49)66(4,5)6)45-19-17-21-53(39-45)69(54-22-18-20-46(40-54)48-37-51(67(7,8)9)42-52(38-48)68(10,11)12)61-33-29-43-28-32-58-62(34-30-44-27-31-57(61)63(43)64(44)58)70-59-25-15-13-23-55(59)56-24-14-16-26-60(56)70/h13-42H,1-12H3.
What are the key properties of 6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]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-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).