8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine

C44H26N2 — CID 123166105

IUPAC8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C44H26N2/c1-45-30-25-23-28(24-26-30)41-33-17-7-9-19-35(33)42(36-20-10-8-18-34(36)41)38-27-39-43(32-16-6-5-15-31(32)38)37-21-11-12-22-40(37)46-44(39)29-13-3-2-4-14-29/h2-27H
InChIKeyQMSVICIGVPAYNQ-UHFFFAOYSA-N
MW582.71 g/mol
LogP12.40
Rot. Bonds3

About 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine

8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine (PubChem CID 123166105) has the molecular formula C44H26N2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine.

Molecular Properties

Compound Name8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
PubChem CID123166105
Molecular FormulaC44H26N2
Molecular Weight582.71 g/mol
Exact Mass582.21
IUPAC Name8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
SMILES[C-]#[N+]c1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C44H26N2/c1-45-30-25-23-28(24-26-30)41-33-17-7-9-19-35(33)42(36-20-10-8-18-34(36)41)38-27-39-43(32-16-6-5-15-31(32)38)37-21-11-12-22-40(37)46-44(39)29-13-3-2-4-14-29/h2-27H
InChIKeyQMSVICIGVPAYNQ-UHFFFAOYSA-N
XLogP12.40
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine
CID 118332209
22-(4-isocyanophenyl)-18-(10-naphthalen-1-ylanthracen-9-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123159401
9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenylphenyl]-6-phenylbenzo[k]phenanthridine;9-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-6-phenylbenzo[k]phenanthridine;9-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 161079890
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767823
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
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 140903795
4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767765
9-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-12-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 129176316
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605623

Frequently Asked Questions

What is the IUPAC name of 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
The IUPAC name of 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine (CID 123166105) is 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine.
What is the SMILES notation for 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
The canonical SMILES for 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine is [C-]#[N+]c1ccc(-c2c3ccccc3c(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
The InChIKey is QMSVICIGVPAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2/c1-45-30-25-23-28(24-26-30)41-33-17-7-9-19-35(33)42(36-20-10-8-18-34(36)41)38-27-39-43(32-16-6-5-15-31(32)38)37-21-11-12-22-40(37)46-44(39)29-13-3-2-4-14-29/h2-27H.
What are the key properties of 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine has a molecular weight of 582.71 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 123166105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).