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

C52H31N — CID 90433634

IUPAC17-(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
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6ccc7[nH]c8c9ccccc9c9ccccc9c8c7c6)c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C52H31N/c1-2-13-32-29-46-33(28-31(32)12-1)24-26-38-37(46)22-11-23-39(38)50-43-19-8-6-17-41(43)49(42-18-7-9-20-44(42)50)34-25-27-48-47(30-34)51-40-16-5-3-14-35(40)36-15-4-10-21-45(36)52(51)53-48/h1-30,53H
InChIKeyOHUCMTHLKQGELV-UHFFFAOYSA-N
MW669.83 g/mol
LogP14.73
Rot. Bonds2

About 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

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 (PubChem CID 90433634) has the molecular formula C52H31N and a molecular weight of 669.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID90433634
Molecular FormulaC52H31N
Molecular Weight669.83 g/mol
Exact Mass669.25
IUPAC Name17-(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
SMILESc1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6ccc7[nH]c8c9ccccc9c9ccccc9c8c7c6)c6ccccc56)cccc43)cc2c1
InChIInChI=1S/C52H31N/c1-2-13-32-29-46-33(28-31(32)12-1)24-26-38-37(46)22-11-23-39(38)50-43-19-8-6-17-41(43)49(42-18-7-9-20-44(42)50)34-25-27-48-47(30-34)51-40-16-5-3-14-35(40)36-15-4-10-21-45(36)52(51)53-48/h1-30,53H
InChIKeyOHUCMTHLKQGELV-UHFFFAOYSA-N
XLogP14.73
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 514.73
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 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 with MolForge

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Related Compounds

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
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
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene;5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;2-(10-naphthalen-2-ylanthracen-9-yl)triphenylene
CID 159591675
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
7-anthracen-2-yl-4-[4-[7-(7-anthracen-2-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-4-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412700
9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-phenanthren-3-yl-10-phenylanthracene;9-phenanthren-9-yl-10-phenylanthracene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene;5-(10-phenylanthracen-9-yl)benzo[c]phenanthrene;9-phenyl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 159751343
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene;5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;9-naphthalen-2-yl-10-phenanthren-3-ylanthracene;9-naphthalen-2-yl-10-phenanthren-9-ylanthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-phenanthren-3-yl-10-phenylanthracene;9-phenanthren-9-yl-10-phenylanthracene;4-(10-phenylanthracen-9-yl)benzo[a]anthracene;5-(10-phenylanthracen-9-yl)benzo[c]phenanthrene;2-(10-phenylanthracen-9-yl)triphenylene
CID 167541115
4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)benzo[a]anthracene;4-(10-naphthalen-2-yl-9-phenylanthracen-2-yl)benzo[a]anthracene;4-[9-naphthalen-1-yl-10-(3-phenylphenyl)anthracen-2-yl]benzo[a]anthracene;4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 162211913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(ccc4c(-c5c6ccccc6c(-c6ccc7[nH]c8c9ccccc9c9ccccc9c8c7c6)c6ccccc56)cccc43)cc2c1.
What is the InChIKey of 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?
The InChIKey is OHUCMTHLKQGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N/c1-2-13-32-29-46-33(28-31(32)12-1)24-26-38-37(46)22-11-23-39(38)50-43-19-8-6-17-41(43)49(42-18-7-9-20-44(42)50)34-25-27-48-47(30-34)51-40-16-5-3-14-35(40)36-15-4-10-21-45(36)52(51)53-48/h1-30,53H.
What are the key properties of 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?
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 has a molecular weight of 669.83 g/mol, XLogP of 14.73, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90433634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).