4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline

C53H34N4 — CID 171055228

IUPAC4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5ccccc5c5c4c(-c4ccc6ccc7cccnc7c6n4)cc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C53H34N4/c1-3-14-41(15-4-1)57(42-16-5-2-6-17-42)43-30-27-36(28-31-43)35-21-23-38(24-22-35)51-50-46(48-32-29-39-26-25-37-13-11-33-54-52(37)53(39)56-48)34-40-12-7-8-18-44(40)49(50)45-19-9-10-20-47(45)55-51/h1-34H
InChIKeyMLCPNQPSVHXPHD-UHFFFAOYSA-N
MW726.88 g/mol
LogP14.11
Rot. Bonds6

About 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline

4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline (PubChem CID 171055228) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline
PubChem CID171055228
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5ccccc5c5c4c(-c4ccc6ccc7cccnc7c6n4)cc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C53H34N4/c1-3-14-41(15-4-1)57(42-16-5-2-6-17-42)43-30-27-36(28-31-43)35-21-23-38(24-22-35)51-50-46(48-32-29-39-26-25-37-13-11-33-54-52(37)53(39)56-48)34-40-12-7-8-18-44(40)49(50)45-19-9-10-20-47(45)55-51/h1-34H
InChIKeyMLCPNQPSVHXPHD-UHFFFAOYSA-N
XLogP14.11
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 514.11
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

2-[4-[4-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 176785197
2-[4-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568699
7-methoxy-1-(1,10-phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridine
CID 171055106
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
11-(1,10-phenanthrolin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513096
7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054754
6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
CID 171055269
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-3-amine
CID 171055047
4-N-[4-(1,10-phenanthrolin-2-yl)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-[3-[6-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]-1,10-phenanthrolin-3-yl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 163969080
9-[4-[3-methyl-4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130354239
2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568774
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline (CID 171055228) is 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5ccccc5c5c4c(-c4ccc6ccc7cccnc7c6n4)cc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is MLCPNQPSVHXPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-3-14-41(15-4-1)57(42-16-5-2-6-17-42)43-30-27-36(28-31-43)35-21-23-38(24-22-35)51-50-46(48-32-29-39-26-25-37-13-11-33-54-52(37)53(39)56-48)34-40-12-7-8-18-44(40)49(50)45-19-9-10-20-47(45)55-51/h1-34H.
What are the key properties of 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline?
4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 726.88 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 171055228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).