7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine

C53H35N — CID 59183234

IUPAC7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)c4c3cnc3ccccc34)cc2-c2ccccc2)cc1
InChIInChI=1S/C53H35N/c1-5-17-36(18-6-1)42-31-29-40(33-47(42)38-21-9-3-10-22-38)51-44-25-13-14-26-45(44)52(53-46-27-15-16-28-50(46)54-35-49(51)53)41-30-32-43(37-19-7-2-8-20-37)48(34-41)39-23-11-4-12-24-39/h1-35H
InChIKeyMGUAQPGDWFWHMF-UHFFFAOYSA-N
MW685.87 g/mol
LogP14.54
Rot. Bonds6

About 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine

7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine (PubChem CID 59183234) has the molecular formula C53H35N and a molecular weight of 685.87 g/mol. Its IUPAC name is 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine.

Molecular Properties

Compound Name7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine
PubChem CID59183234
Molecular FormulaC53H35N
Molecular Weight685.87 g/mol
Exact Mass685.28
IUPAC Name7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)c4c3cnc3ccccc34)cc2-c2ccccc2)cc1
InChIInChI=1S/C53H35N/c1-5-17-36(18-6-1)42-31-29-40(33-47(42)38-21-9-3-10-22-38)51-44-25-13-14-26-45(44)52(53-46-27-15-16-28-50(46)54-35-49(51)53)41-30-32-43(37-19-7-2-8-20-37)48(34-41)39-23-11-4-12-24-39/h1-35H
InChIKeyMGUAQPGDWFWHMF-UHFFFAOYSA-N
XLogP14.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 514.54
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

12-phenyl-7-(4-phenylphenyl)benzo[j]phenanthridine
CID 59183703
7-[4-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)naphthalen-1-yl]-12-phenylbenzo[j]phenanthridine
CID 59183772
7,12-bis(9,9-dimethyl-7-phenylfluoren-2-yl)benzo[j]phenanthridine
CID 59183083
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine
CID 59184043
7-(3-naphthalen-2-ylphenyl)-12-phenylbenzo[j]phenanthridine
CID 59183474
7,12-bis(6-naphthalen-2-ylnaphthalen-2-yl)benzo[j]phenanthridine
CID 59183805
7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine
CID 59183884
9-(3,4-diphenylphenyl)-10-(4-phenylphenyl)anthracene
CID 164706372
7,12-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]benzo[j]phenanthridine
CID 59183936
7-(4-methylphenyl)-12-naphthalen-2-ylbenzo[j]phenanthridine
CID 59183166
7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine
CID 59182996
7-perylen-3-yl-12-phenylbenzo[j]phenanthridine
CID 59183304

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine?
The IUPAC name of 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine (CID 59183234) is 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine.
What is the SMILES notation for 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine?
The canonical SMILES for 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)c4c3cnc3ccccc34)cc2-c2ccccc2)cc1.
What is the InChIKey of 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine?
The InChIKey is MGUAQPGDWFWHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N/c1-5-17-36(18-6-1)42-31-29-40(33-47(42)38-21-9-3-10-22-38)51-44-25-13-14-26-45(44)52(53-46-27-15-16-28-50(46)54-35-49(51)53)41-30-32-43(37-19-7-2-8-20-37)48(34-41)39-23-11-4-12-24-39/h1-35H.
What are the key properties of 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine?
7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine has a molecular weight of 685.87 g/mol, XLogP of 14.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine is sourced from PubChem (CID 59183234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).