1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine

C80H74N4 — CID 156529590

IUPAC1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7c7ccccc7n8-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc7ccc4c5c76)cccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C80H74N4/c1-77(2,3)53-45-54(78(4,5)6)48-59(47-53)83-65-31-21-19-29-61(65)75-69(33-23-35-71(75)83)81(57-25-15-13-16-26-57)67-43-39-51-38-42-64-68(44-40-52-37-41-63(67)73(51)74(52)64)82(58-27-17-14-18-28-58)70-34-24-36-72-76(70)62-30-20-22-32-66(62)84(72)60-49-55(79(7,8)9)46-56(50-60)80(10,11)12/h13-50H,1-12H3
InChIKeyACJINXFWTGWQKZ-UHFFFAOYSA-N
MW1091.50 g/mol
LogP22.91
Rot. Bonds8

About 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 156529590) has the molecular formula C80H74N4 and a molecular weight of 1091.50 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID156529590
Molecular FormulaC80H74N4
Molecular Weight1091.50 g/mol
Exact Mass1090.59
IUPAC Name1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7c7ccccc7n8-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc7ccc4c5c76)cccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C80H74N4/c1-77(2,3)53-45-54(78(4,5)6)48-59(47-53)83-65-31-21-19-29-61(65)75-69(33-23-35-71(75)83)81(57-25-15-13-16-26-57)67-43-39-51-38-42-64-68(44-40-52-37-41-63(67)73(51)74(52)64)82(58-27-17-14-18-28-58)70-34-24-36-72-76(70)62-30-20-22-32-66(62)84(72)60-49-55(79(7,8)9)46-56(50-60)80(10,11)12/h13-50H,1-12H3
InChIKeyACJINXFWTGWQKZ-UHFFFAOYSA-N
XLogP22.91
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.50
LogP ≤ 522.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine
CID 158589820
9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine
CID 156529816
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415185
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-[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-[5-tert-butyl-2-[5-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415284
N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415884
1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine
CID 89491387
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-phenylphenyl)-6-carbazol-9-yl-N-(3-phenylphenyl)pyren-1-amine
CID 167415378

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 156529590) is 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine is CC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7c7ccccc7n8-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc7ccc4c5c76)cccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is ACJINXFWTGWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74N4/c1-77(2,3)53-45-54(78(4,5)6)48-59(47-53)83-65-31-21-19-29-61(65)75-69(33-23-35-71(75)83)81(57-25-15-13-16-26-57)67-43-39-51-38-42-64-68(44-40-52-37-41-63(67)73(51)74(52)64)82(58-27-17-14-18-28-58)70-34-24-36-72-76(70)62-30-20-22-32-66(62)84(72)60-49-55(79(7,8)9)46-56(50-60)80(10,11)12/h13-50H,1-12H3.
What are the key properties of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1091.50 g/mol, XLogP of 22.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 156529590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).