12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine

C47H29N — CID 59183170

IUPAC12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine
SMILESc1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5c4cnc4ccccc45)c4ccccc34)ccc2c1
InChIInChI=1S/C47H29N/c1-2-14-32-28-33(25-24-30(32)12-1)35-26-27-41(37-18-6-5-17-36(35)37)45-39-19-7-8-20-40(39)46(38-22-11-15-31-13-3-4-16-34(31)38)47-42-21-9-10-23-44(42)48-29-43(45)47/h1-29H
InChIKeyGVVDITMEKWBAFJ-UHFFFAOYSA-N
MW607.76 g/mol
LogP13.00
Rot. Bonds3

About 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine

12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine (PubChem CID 59183170) has the molecular formula C47H29N and a molecular weight of 607.76 g/mol. Its IUPAC name is 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine.

Molecular Properties

Compound Name12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine
PubChem CID59183170
Molecular FormulaC47H29N
Molecular Weight607.76 g/mol
Exact Mass607.23
IUPAC Name12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine
SMILESc1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5c4cnc4ccccc45)c4ccccc34)ccc2c1
InChIInChI=1S/C47H29N/c1-2-14-32-28-33(25-24-30(32)12-1)35-26-27-41(37-18-6-5-17-36(35)37)45-39-19-7-8-20-40(39)46(38-22-11-15-31-13-3-4-16-34(31)38)47-42-21-9-10-23-44(42)48-29-43(45)47/h1-29H
InChIKeyGVVDITMEKWBAFJ-UHFFFAOYSA-N
XLogP13.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 513.00
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-[4-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)naphthalen-1-yl]-12-phenylbenzo[j]phenanthridine
CID 59183772
7,12-bis(4-naphthalen-1-ylphenyl)benzo[j]phenanthridine
CID 59183884
7,12-bis(6-naphthalen-2-ylnaphthalen-2-yl)benzo[j]phenanthridine
CID 59183805
7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine
CID 59182859
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
10-naphthalen-1-yl-1-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
CID 58323203
9-naphthalen-1-yl-1,4,10-trinaphthalen-2-ylanthracene
CID 143913988
9-naphthalen-1-yl-10-[6-(6-naphthalen-1-ylnaphthalen-2-yl)naphthalen-2-yl]anthracene
CID 123515173
7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine
CID 59182996
3-(2-naphthalen-1-yl-10-naphthalen-2-ylanthracen-9-yl)fluoranthene
CID 58323557
7-perylen-3-yl-12-phenylbenzo[j]phenanthridine
CID 59183304

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine?
The IUPAC name of 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine (CID 59183170) is 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine.
What is the SMILES notation for 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine?
The canonical SMILES for 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine is c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5c4cnc4ccccc45)c4ccccc34)ccc2c1.
What is the InChIKey of 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine?
The InChIKey is GVVDITMEKWBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N/c1-2-14-32-28-33(25-24-30(32)12-1)35-26-27-41(37-18-6-5-17-36(35)37)45-39-19-7-8-20-40(39)46(38-22-11-15-31-13-3-4-16-34(31)38)47-42-21-9-10-23-44(42)48-29-43(45)47/h1-29H.
What are the key properties of 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine?
12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine has a molecular weight of 607.76 g/mol, XLogP of 13.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-1-yl-7-(4-naphthalen-2-ylnaphthalen-1-yl)benzo[j]phenanthridine is sourced from PubChem (CID 59183170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).