12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C50H32N2 — CID 129176230

IUPAC12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESC1=CC(c2cc3c(-c4ccccc4)nc4ccccc4c3c3ccccc23)CC=C1c1nc2c3ccccc3ccc2c2c1ccc1ccccc12
InChIInChI=1S/C50H32N2/c1-2-14-34(15-3-1)49-44-30-43(38-18-8-9-19-39(38)47(44)40-20-10-11-21-45(40)51-49)33-22-24-35(25-23-33)48-41-28-26-31-12-4-6-16-36(31)46(41)42-29-27-32-13-5-7-17-37(32)50(42)52-48/h1-22,24-30,33H,23H2
InChIKeyVOLVPNSOEUISPZ-UHFFFAOYSA-N
MW660.82 g/mol
LogP13.34
Rot. Bonds3

About 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 129176230) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID129176230
Molecular FormulaC50H32N2
Molecular Weight660.82 g/mol
Exact Mass660.26
IUPAC Name12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESC1=CC(c2cc3c(-c4ccccc4)nc4ccccc4c3c3ccccc23)CC=C1c1nc2c3ccccc3ccc2c2c1ccc1ccccc12
InChIInChI=1S/C50H32N2/c1-2-14-34(15-3-1)49-44-30-43(38-18-8-9-19-39(38)47(44)40-20-10-11-21-45(40)51-49)33-22-24-35(25-23-33)48-41-28-26-31-12-4-6-16-36(31)46(41)42-29-27-32-13-5-7-17-37(32)50(42)52-48/h1-22,24-30,33H,23H2
InChIKeyVOLVPNSOEUISPZ-UHFFFAOYSA-N
XLogP13.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline
CID 144968778
3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine
CID 129176407
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325566
6-(6-phenyl-3-pyridinyl)benzo[k]phenanthridine
CID 122665899
6-(4-phenylphenyl)benzo[k]phenanthridin-2-ol
CID 149095798
12-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 140788226
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 102575724
14-phenyl-2-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 163999619
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline
CID 170652852

Frequently Asked Questions

What is the IUPAC name of 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 129176230) is 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is C1=CC(c2cc3c(-c4ccccc4)nc4ccccc4c3c3ccccc23)CC=C1c1nc2c3ccccc3ccc2c2c1ccc1ccccc12.
What is the InChIKey of 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is VOLVPNSOEUISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-2-14-34(15-3-1)49-44-30-43(38-18-8-9-19-39(38)47(44)40-20-10-11-21-45(40)51-49)33-22-24-35(25-23-33)48-41-28-26-31-12-4-6-16-36(31)46(41)42-29-27-32-13-5-7-17-37(32)50(42)52-48/h1-22,24-30,33H,23H2.
What are the key properties of 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 660.82 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 129176230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).