3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine

C57H65N7 — CID 143236492

IUPAC3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine
SMILESCCN(C)c1ccc(N(c2ccc(N(CC)CC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C57H65N7/c1-9-58(8)43-21-29-48(30-22-43)62(49-31-23-44(24-32-49)59(10-2)11-3)52-37-39-56-54(41-52)55-42-53(38-40-57(55)64(56)47-19-17-16-18-20-47)63(50-33-25-45(26-34-50)60(12-4)13-5)51-35-27-46(28-36-51)61(14-6)15-7/h16-42H,9-15H2,1-8H3
InChIKeyBPVIMKHXYOYAIS-UHFFFAOYSA-N
MW848.20 g/mol
LogP14.72
Rot. Bonds18

About 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine

3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine (PubChem CID 143236492) has the molecular formula C57H65N7 and a molecular weight of 848.20 g/mol. Its IUPAC name is 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine
PubChem CID143236492
Molecular FormulaC57H65N7
Molecular Weight848.20 g/mol
Exact Mass847.53
IUPAC Name3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine
SMILESCCN(C)c1ccc(N(c2ccc(N(CC)CC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C57H65N7/c1-9-58(8)43-21-29-48(30-22-43)62(49-31-23-44(24-32-49)59(10-2)11-3)52-37-39-56-54(41-52)55-42-53(38-40-57(55)64(56)47-19-17-16-18-20-47)63(50-33-25-45(26-34-50)60(12-4)13-5)51-35-27-46(28-36-51)61(14-6)15-7/h16-42H,9-15H2,1-8H3
InChIKeyBPVIMKHXYOYAIS-UHFFFAOYSA-N
XLogP14.72
TPSA24.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.20
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 58983384
2-N,2-N,8-N,8-N-tetrakis(4-methylphenyl)-5,11-diphenylindolo[3,2-b]carbazole-2,8-diamine
CID 58501357
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 58651963
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
2-N,2-N,6-N,6-N,9-N,9-N,10-N-heptakis-phenyl-10-N-(9-phenylcarbazol-3-yl)anthracene-2,6,9,10-tetramine
CID 172546753
N-(3,4-difluorophenyl)-N-[4-[4-(3,4-difluoro-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 59844914
N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine?
The IUPAC name of 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine (CID 143236492) is 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine.
What is the SMILES notation for 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine?
The canonical SMILES for 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine is CCN(C)c1ccc(N(c2ccc(N(CC)CC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(N(CC)CC)cc4)c4ccc(N(CC)CC)cc4)ccc2n3-c2ccccc2)cc1.
What is the InChIKey of 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine?
The InChIKey is BPVIMKHXYOYAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65N7/c1-9-58(8)43-21-29-48(30-22-43)62(49-31-23-44(24-32-49)59(10-2)11-3)52-37-39-56-54(41-52)55-42-53(38-40-57(55)64(56)47-19-17-16-18-20-47)63(50-33-25-45(26-34-50)60(12-4)13-5)51-35-27-46(28-36-51)61(14-6)15-7/h16-42H,9-15H2,1-8H3.
What are the key properties of 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine?
3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine has a molecular weight of 848.20 g/mol, XLogP of 14.72, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N,6-N-tris[4-(diethylamino)phenyl]-3-N-[4-[ethyl(methyl)amino]phenyl]-9-phenylcarbazole-3,6-diamine is sourced from PubChem (CID 143236492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).