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

C51H31N — CID 118546448

IUPAC18-(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
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C51H31N/c1-2-16-33(17-3-1)51-50-40-23-9-7-21-37(40)36-20-6-8-22-39(36)49(50)45-30-29-34(31-46(45)52-51)47-41-24-10-12-26-43(41)48(44-27-13-11-25-42(44)47)38-28-14-18-32-15-4-5-19-35(32)38/h1-31H
InChIKeyKVQWBOMEJQKZOC-UHFFFAOYSA-N
MW657.82 g/mol
LogP14.15
Rot. Bonds3

About 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

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 (PubChem CID 118546448) has the molecular formula C51H31N and a molecular weight of 657.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID118546448
Molecular FormulaC51H31N
Molecular Weight657.82 g/mol
Exact Mass657.25
IUPAC Name18-(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
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C51H31N/c1-2-16-33(17-3-1)51-50-40-23-9-7-21-37(40)36-20-6-8-22-39(36)49(50)45-30-29-34(31-46(45)52-51)47-41-24-10-12-26-43(41)48(44-27-13-11-25-42(44)47)38-28-14-18-32-15-4-5-19-35(32)38/h1-31H
InChIKeyKVQWBOMEJQKZOC-UHFFFAOYSA-N
XLogP14.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
7,14-dimethyl-3-naphthalen-1-yl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134595893
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
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
9-(6-naphthalen-1-ylnaphthalen-1-yl)-10-phenylanthracene
CID 123682471
2,3-bis[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]quinoxaline
CID 89281033
10-naphthalen-1-yl-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene
CID 58323579
2,10-dinaphthalen-1-yl-9-(3-phenylphenyl)anthracene
CID 58323483
1-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]triphenylene
CID 160935690
22-[3-[10-(1,10-phenanthrolin-5-yl)anthracen-9-yl]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 135198932
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
9-naphthalen-1-yl-2-phenyl-10-(3-phenylphenyl)anthracene
CID 58323615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is KVQWBOMEJQKZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N/c1-2-16-33(17-3-1)51-50-40-23-9-7-21-37(40)36-20-6-8-22-39(36)49(50)45-30-29-34(31-46(45)52-51)47-41-24-10-12-26-43(41)48(44-27-13-11-25-42(44)47)38-28-14-18-32-15-4-5-19-35(32)38/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 657.82 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118546448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).