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

C52H30N2 — CID 123159401

IUPAC22-(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
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C52H30N2/c1-53-35-28-25-33(26-29-35)52-51-41-19-7-5-17-38(41)37-16-4-6-18-40(37)50(51)46-30-27-34(31-47(46)54-52)48-42-20-8-10-22-44(42)49(45-23-11-9-21-43(45)48)39-24-12-14-32-13-2-3-15-36(32)39/h2-31H
InChIKeyCPFKYJGTLZIEIW-UHFFFAOYSA-N
MW682.83 g/mol
LogP14.71
Rot. Bonds3

About 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

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 (PubChem CID 123159401) has the molecular formula C52H30N2 and a molecular weight of 682.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-(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
PubChem CID123159401
Molecular FormulaC52H30N2
Molecular Weight682.83 g/mol
Exact Mass682.24
IUPAC Name22-(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
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C52H30N2/c1-53-35-28-25-33(26-29-35)52-51-41-19-7-5-17-38(41)37-16-4-6-18-40(37)50(51)46-30-27-34(31-47(46)54-52)48-42-20-8-10-22-44(42)49(45-23-11-9-21-43(45)48)39-24-12-14-32-13-2-3-15-36(32)39/h2-31H
InChIKeyCPFKYJGTLZIEIW-UHFFFAOYSA-N
XLogP14.71
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 514.71
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'}

Analyze 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 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

18-(10-naphthalen-1-ylanthracen-9-yl)-22-phenyl-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 118546448
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
8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 123166105
2,3-bis[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]quinoxaline
CID 89281033
1-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]triphenylene
CID 160935690
22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474955
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
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
7,14-dimethyl-3-naphthalen-1-yl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134595893
19-(10-naphthalen-1-ylanthracen-9-yl)-22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16(21),17,19,24-dodecaene
CID 153472147
9-naphthalen-1-yl-10-[6-(6-naphthalen-1-ylnaphthalen-2-yl)naphthalen-2-yl]anthracene
CID 123515173
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 140795168

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is CPFKYJGTLZIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2/c1-53-35-28-25-33(26-29-35)52-51-41-19-7-5-17-38(41)37-16-4-6-18-40(37)50(51)46-30-27-34(31-47(46)54-52)48-42-20-8-10-22-44(42)49(45-23-11-9-21-43(45)48)39-24-12-14-32-13-2-3-15-36(32)39/h2-31H.
What are the key properties of 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?
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 has a molecular weight of 682.83 g/mol, XLogP of 14.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123159401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).