3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine

C50H36N2 — CID 129176407

IUPAC3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine
SMILESNc1cc2ccccc2cc1-c1c(CC2=CC(c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)CC=C2)ccc2ccccc12
InChIInChI=1S/C50H36N2/c51-46-30-36-18-5-4-17-35(36)29-44(46)48-38(26-25-33-14-6-7-20-39(33)48)28-32-13-12-19-37(27-32)43-31-45-49(41-22-9-8-21-40(41)43)42-23-10-11-24-47(42)52-50(45)34-15-2-1-3-16-34/h1-18,20-27,29-31,37H,19,28,51H2
InChIKeyFIMOYYKWWHJDBE-UHFFFAOYSA-N
MW664.85 g/mol
LogP12.98
Rot. Bonds5

About 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine

3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine (PubChem CID 129176407) has the molecular formula C50H36N2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine.

Molecular Properties

Compound Name3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine
PubChem CID129176407
Molecular FormulaC50H36N2
Molecular Weight664.85 g/mol
Exact Mass664.29
IUPAC Name3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine
SMILESNc1cc2ccccc2cc1-c1c(CC2=CC(c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)CC=C2)ccc2ccccc12
InChIInChI=1S/C50H36N2/c51-46-30-36-18-5-4-17-35(36)29-44(46)48-38(26-25-33-14-6-7-20-39(33)48)28-32-13-12-19-37(27-32)43-31-45-49(41-22-9-8-21-40(41)43)42-23-10-11-24-47(42)52-50(45)34-15-2-1-3-16-34/h1-18,20-27,29-31,37H,19,28,51H2
InChIKeyFIMOYYKWWHJDBE-UHFFFAOYSA-N
XLogP12.98
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176197
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665862
6-naphthalen-2-yl-8-[4-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666016
6-naphthalen-2-yl-8-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665734
6-naphthalen-2-yl-8-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666018
6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665748
phenyl-bis(6-phenylbenzo[k]phenanthridin-8-yl)phosphane
CID 135128597
6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665699
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
6-naphthalen-2-yl-8-[4-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665741

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine?
The IUPAC name of 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine (CID 129176407) is 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine.
What is the SMILES notation for 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine?
The canonical SMILES for 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine is Nc1cc2ccccc2cc1-c1c(CC2=CC(c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)CC=C2)ccc2ccccc12.
What is the InChIKey of 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine?
The InChIKey is FIMOYYKWWHJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2/c51-46-30-36-18-5-4-17-35(36)29-44(46)48-38(26-25-33-14-6-7-20-39(33)48)28-32-13-12-19-37(27-32)43-31-45-49(41-22-9-8-21-40(41)43)42-23-10-11-24-47(42)52-50(45)34-15-2-1-3-16-34/h1-18,20-27,29-31,37H,19,28,51H2.
What are the key properties of 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine?
3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine has a molecular weight of 664.85 g/mol, XLogP of 12.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]methyl]naphthalen-1-yl]naphthalen-2-amine is sourced from PubChem (CID 129176407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).