7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine

C49H31N — CID 59183884

IUPAC7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine
SMILESc1ccc2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5c4cnc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C49H31N/c1-3-15-38-32(11-1)13-9-20-40(38)34-23-27-36(28-24-34)47-42-17-5-6-18-43(42)48(49-44-19-7-8-22-46(44)50-31-45(47)49)37-29-25-35(26-30-37)41-21-10-14-33-12-2-4-16-39(33)41/h1-31H
InChIKeyQHLPELMLKSJTQK-UHFFFAOYSA-N
MW633.79 g/mol
LogP13.52
Rot. Bonds4

About 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine

7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine (PubChem CID 59183884) has the molecular formula C49H31N and a molecular weight of 633.79 g/mol. Its IUPAC name is 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine.

Molecular Properties

Compound Name7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine
PubChem CID59183884
Molecular FormulaC49H31N
Molecular Weight633.79 g/mol
Exact Mass633.25
IUPAC Name7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine
SMILESc1ccc2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5c4cnc4ccccc45)cc3)cccc2c1
InChIInChI=1S/C49H31N/c1-3-15-38-32(11-1)13-9-20-40(38)34-23-27-36(28-24-34)47-42-17-5-6-18-43(42)48(49-44-19-7-8-22-46(44)50-31-45(47)49)37-29-25-35(26-30-37)41-21-10-14-33-12-2-4-16-39(33)41/h1-31H
InChIKeyQHLPELMLKSJTQK-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-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine
CID 59184043
7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine
CID 59182859
12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine
CID 59183170
12-phenyl-7-(4-phenylphenyl)benzo[j]phenanthridine
CID 59183703
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
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-methoxyphenyl)benzo[j]phenanthridine
CID 59182915
7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine
CID 59183234
7-(4-methylphenyl)-12-naphthalen-2-ylbenzo[j]phenanthridine
CID 59183166
7-[4-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)naphthalen-1-yl]-12-phenylbenzo[j]phenanthridine
CID 59183772
7-perylen-3-yl-12-phenylbenzo[j]phenanthridine
CID 59183304

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
The IUPAC name of 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine (CID 59183884) is 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine.
What is the SMILES notation for 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
The canonical SMILES for 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine is c1ccc2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5c4cnc4ccccc45)cc3)cccc2c1.
What is the InChIKey of 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
The InChIKey is QHLPELMLKSJTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N/c1-3-15-38-32(11-1)13-9-20-40(38)34-23-27-36(28-24-34)47-42-17-5-6-18-43(42)48(49-44-19-7-8-22-46(44)50-31-45(47)49)37-29-25-35(26-30-37)41-21-10-14-33-12-2-4-16-39(33)41/h1-31H.
What are the key properties of 7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine?
7,12-bis(4-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(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine is sourced from PubChem (CID 59183884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).