18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C52H33N — CID 90433283

IUPAC18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)[nH]c5c7ccccc7c7ccccc7c65)c4)c4ccccc34)c2)cc1
InChIInChI=1S/C52H33N/c1-2-14-33(15-3-1)34-16-12-18-37(30-34)49-42-23-7-9-25-44(42)50(45-26-10-8-24-43(45)49)38-19-13-17-35(31-38)36-28-29-47-48(32-36)53-52-46-27-11-5-21-40(46)39-20-4-6-22-41(39)51(47)52/h1-32,53H
InChIKeyFFHANCBXDSMTGQ-UHFFFAOYSA-N
MW671.84 g/mol
LogP14.60
Rot. Bonds4

About 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 90433283) has the molecular formula C52H33N and a molecular weight of 671.84 g/mol. Its IUPAC name is 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID90433283
Molecular FormulaC52H33N
Molecular Weight671.84 g/mol
Exact Mass671.26
IUPAC Name18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)[nH]c5c7ccccc7c7ccccc7c65)c4)c4ccccc34)c2)cc1
InChIInChI=1S/C52H33N/c1-2-14-33(15-3-1)34-16-12-18-37(30-34)49-42-23-7-9-25-44(42)50(45-26-10-8-24-43(45)49)38-19-13-17-35(31-38)36-28-29-47-48(32-36)53-52-46-27-11-5-21-40(46)39-20-4-6-22-41(39)51(47)52/h1-32,53H
InChIKeyFFHANCBXDSMTGQ-UHFFFAOYSA-N
XLogP14.60
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

18-(10-phenanthren-3-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 144703490
9-[3-(10-phenylanthracen-9-yl)phenyl]-11H-benzo[a]carbazole
CID 90433739
17-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433565
9-(3-phenylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 23579750
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
9-(3-phenylphenyl)-10-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557543
2-(3-phenylphenyl)-9H-carbazole
CID 135143847
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
21-[10-(3-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 59582971
17-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433634
2-[10-[7-(3-phenylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123307782

Frequently Asked Questions

What is the IUPAC name of 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 90433283) is 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)[nH]c5c7ccccc7c7ccccc7c65)c4)c4ccccc34)c2)cc1.
What is the InChIKey of 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is FFHANCBXDSMTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N/c1-2-14-33(15-3-1)34-16-12-18-37(30-34)49-42-23-7-9-25-44(42)50(45-26-10-8-24-43(45)49)38-19-13-17-35(31-38)36-28-29-47-48(32-36)53-52-46-27-11-5-21-40(46)39-20-4-6-22-41(39)51(47)52/h1-32,53H.
What are the key properties of 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 671.84 g/mol, XLogP of 14.60, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 90433283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).