3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine

C62H42N4 — CID 170410427

IUPAC3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cc4ccccc4c4ccccc34)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C62H42N4/c1-4-20-44(21-5-1)63(49-35-37-60-56(41-49)54-31-14-16-33-58(54)65(60)45-22-6-2-7-23-45)47-26-18-27-48(40-47)64(62-39-43-19-10-11-28-51(43)52-29-12-13-30-53(52)62)50-36-38-61-57(42-50)55-32-15-17-34-59(55)66(61)46-24-8-3-9-25-46/h1-42H
InChIKeyKMUBWASNXFYEMD-UHFFFAOYSA-N
MW843.05 g/mol
LogP17.13
Rot. Bonds8

About 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine

3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine (PubChem CID 170410427) has the molecular formula C62H42N4 and a molecular weight of 843.05 g/mol. Its IUPAC name is 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
PubChem CID170410427
Molecular FormulaC62H42N4
Molecular Weight843.05 g/mol
Exact Mass842.34
IUPAC Name3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cc4ccccc4c4ccccc34)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C62H42N4/c1-4-20-44(21-5-1)63(49-35-37-60-56(41-49)54-31-14-16-33-58(54)65(60)45-22-6-2-7-23-45)47-26-18-27-48(40-47)64(62-39-43-19-10-11-28-51(43)52-29-12-13-30-53(52)62)50-36-38-61-57(42-50)55-32-15-17-34-59(55)66(61)46-24-8-3-9-25-46/h1-42H
InChIKeyKMUBWASNXFYEMD-UHFFFAOYSA-N
XLogP17.13
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 517.13
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

4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733
N-(4-phenanthren-9-ylphenyl)-N,9-diphenylcarbazol-3-amine
CID 89251617
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N-chrysen-5-yl-N,9-diphenylcarbazol-3-amine
CID 170138928
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 59470040
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 170410465
1-N,3-N,5-N-trinaphthalen-1-yl-1-N,3-N,5-N-tris(9-phenylcarbazol-3-yl)benzene-1,3,5-triamine;1-N,3-N,5-N-trinaphthalen-1-yl-1-N,3-N,5-N-tris[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine;1-N,3-N,5-N-triphenyl-1-N,3-N,5-N-tris(9-phenylcarbazol-3-yl)benzene-1,3,5-triamine;1-N,3-N,5-N-triphenyl-1-N,3-N,5-N-tris[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine
CID 157240940
1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(2-phenylphenyl)-3-N-[3-(N-(2-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
CID 177275849
N-benzo[c]phenanthren-1-yl-N,9-diphenylcarbazol-3-amine
CID 167182825
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095

Frequently Asked Questions

What is the IUPAC name of 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine (CID 170410427) is 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine is c1ccc(N(c2cccc(N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cc4ccccc4c4ccccc34)c2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
The InChIKey is KMUBWASNXFYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4/c1-4-20-44(21-5-1)63(49-35-37-60-56(41-49)54-31-14-16-33-58(54)65(60)45-22-6-2-7-23-45)47-26-18-27-48(40-47)64(62-39-43-19-10-11-28-51(43)52-29-12-13-30-53(52)62)50-36-38-61-57(42-50)55-32-15-17-34-59(55)66(61)46-24-8-3-9-25-46/h1-42H.
What are the key properties of 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine?
3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine has a molecular weight of 843.05 g/mol, XLogP of 17.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 170410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).