7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine

C49H31N — CID 59182859

IUPAC7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3-c3cccc4ccccc34)c3c2cnc2ccccc23)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C49H31N/c1-3-19-34-32(15-1)17-13-28-36(34)38-21-5-7-23-40(38)47-42-25-9-10-26-43(42)48(49-44-27-11-12-30-46(44)50-31-45(47)49)41-24-8-6-22-39(41)37-29-14-18-33-16-2-4-20-35(33)37/h1-31H
InChIKeyPJYRTRRJVQPALI-UHFFFAOYSA-N
MW633.79 g/mol
LogP13.52
Rot. Bonds4

About 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine

7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine (PubChem CID 59182859) has the molecular formula C49H31N and a molecular weight of 633.79 g/mol. Its IUPAC name is 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine.

Molecular Properties

Compound Name7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine
PubChem CID59182859
Molecular FormulaC49H31N
Molecular Weight633.79 g/mol
Exact Mass633.25
IUPAC Name7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3-c3cccc4ccccc34)c3c2cnc2ccccc23)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C49H31N/c1-3-19-34-32(15-1)17-13-28-36(34)38-21-5-7-23-40(38)47-42-25-9-10-26-43(42)48(49-44-27-11-12-30-46(44)50-31-45(47)49)41-24-8-6-22-39(41)37-29-14-18-33-16-2-4-20-35(33)37/h1-31H
InChIKeyPJYRTRRJVQPALI-UHFFFAOYSA-N
XLogP13.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 513.52
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

7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine
CID 59183884
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine
CID 59184043
12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine
CID 59183170
9,10-bis(2-naphthalen-1-ylphenyl)anthracene
CID 22138017
7,12-di(anthracen-9-yl)benzo[j]phenanthridine
CID 59183577
7-perylen-3-yl-12-phenylbenzo[j]phenanthridine
CID 59183304
1,9,10-trinaphthalen-1-ylanthracene
CID 58322859
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499
7-[4-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)naphthalen-1-yl]-12-phenylbenzo[j]phenanthridine
CID 59183772
7,12-bis(6-naphthalen-2-ylnaphthalen-2-yl)benzo[j]phenanthridine
CID 59183805
4-(4-naphthalen-1-ylnaphthalen-1-yl)quinoline
CID 71174827
12-phenyl-7-(4-phenylphenyl)benzo[j]phenanthridine
CID 59183703

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
The IUPAC name of 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine (CID 59182859) is 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine.
What is the SMILES notation for 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
The canonical SMILES for 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine is c1ccc(-c2c3ccccc3c(-c3ccccc3-c3cccc4ccccc34)c3c2cnc2ccccc23)c(-c2cccc3ccccc23)c1.
What is the InChIKey of 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
The InChIKey is PJYRTRRJVQPALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N/c1-3-19-34-32(15-1)17-13-28-36(34)38-21-5-7-23-40(38)47-42-25-9-10-26-43(42)48(49-44-27-11-12-30-46(44)50-31-45(47)49)41-24-8-6-22-39(41)37-29-14-18-33-16-2-4-20-35(33)37/h1-31H.
What are the key properties of 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine has a molecular weight of 633.79 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine is sourced from PubChem (CID 59182859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).