4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine

C54H37N3 — CID 170410319

IUPAC4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3cccc4c3ccc3c5ccccc5ccc43)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C54H37N3/c1-4-16-39(17-5-1)55(44-32-36-54-51(37-44)49-23-12-13-25-53(49)57(54)41-20-8-3-9-21-41)42-28-30-43(31-29-42)56(40-18-6-2-7-19-40)52-26-14-24-46-48-33-27-38-15-10-11-22-45(38)47(48)34-35-50(46)52/h1-37H
InChIKeyIUQFSYFZFFOTMA-UHFFFAOYSA-N
MW727.91 g/mol
LogP15.18
Rot. Bonds7

About 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine

4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine (PubChem CID 170410319) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
PubChem CID170410319
Molecular FormulaC54H37N3
Molecular Weight727.91 g/mol
Exact Mass727.30
IUPAC Name4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3cccc4c3ccc3c5ccccc5ccc43)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C54H37N3/c1-4-16-39(17-5-1)55(44-32-36-54-51(37-44)49-23-12-13-25-53(49)57(54)41-20-8-3-9-21-41)42-28-30-43(31-29-42)56(40-18-6-2-7-19-40)52-26-14-24-46-48-33-27-38-15-10-11-22-45(38)47(48)34-35-50(46)52/h1-37H
InChIKeyIUQFSYFZFFOTMA-UHFFFAOYSA-N
XLogP15.18
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733
3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 170410427
N-benzo[c]phenanthren-1-yl-N,9-diphenylcarbazol-3-amine
CID 167182825
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
N-chrysen-5-yl-N,9-diphenylcarbazol-3-amine
CID 170138928
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
N-(7-naphthalen-2-ylnaphthalen-1-yl)-N,9-diphenylcarbazol-3-amine
CID 176587933
N-(9,10-diphenylphenanthren-2-yl)-N-naphthalen-1-yl-9-phenylcarbazol-3-amine
CID 169065449
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]triphenylen-2-amine;N-[4-[4-(N-phenylanilino)naphthalen-1-yl]phenyl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]triphenylen-2-amine
CID 161411936
9-(4-carbazol-9-ylphenyl)-N-naphthalen-1-yl-N-(4-phenylphenyl)carbazol-3-amine
CID 158694626
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 170410465

Frequently Asked Questions

What is the IUPAC name of 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine (CID 170410319) is 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine is c1ccc(N(c2ccc(N(c3ccccc3)c3cccc4c3ccc3c5ccccc5ccc43)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?
The InChIKey is IUQFSYFZFFOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-4-16-39(17-5-1)55(44-32-36-54-51(37-44)49-23-12-13-25-53(49)57(54)41-20-8-3-9-21-41)42-28-30-43(31-29-42)56(40-18-6-2-7-19-40)52-26-14-24-46-48-33-27-38-15-10-11-22-45(38)47(48)34-35-50(46)52/h1-37H.
What are the key properties of 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine has a molecular weight of 727.91 g/mol, XLogP of 15.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 170410319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).