7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine

C53H33N — CID 59184043

IUPAC7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)c3cnc4ccccc4c23)cc1
InChIInChI=1S/C53H33N/c1-2-17-35(18-3-1)51-43-26-9-6-23-40(43)50(47-33-54-48-31-13-12-29-46(48)53(47)51)37-21-14-20-36(32-37)49-41-24-7-10-27-44(41)52(45-28-11-8-25-42(45)49)39-30-15-19-34-16-4-5-22-38(34)39/h1-33H
InChIKeySSBQFBNNVUHGBB-UHFFFAOYSA-N
MW683.85 g/mol
LogP14.67
Rot. Bonds4

About 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine

7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine (PubChem CID 59184043) has the molecular formula C53H33N and a molecular weight of 683.85 g/mol. Its IUPAC name is 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine.

Molecular Properties

Compound Name7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine
PubChem CID59184043
Molecular FormulaC53H33N
Molecular Weight683.85 g/mol
Exact Mass683.26
IUPAC Name7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)c3cnc4ccccc4c23)cc1
InChIInChI=1S/C53H33N/c1-2-17-35(18-3-1)51-43-26-9-6-23-40(43)50(47-33-54-48-31-13-12-29-46(48)53(47)51)37-21-14-20-36(32-37)49-41-24-7-10-27-44(41)52(45-28-11-8-25-42(45)49)39-30-15-19-34-16-4-5-22-38(34)39/h1-33H
InChIKeySSBQFBNNVUHGBB-UHFFFAOYSA-N
XLogP14.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 514.67
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-naphthalen-2-ylphenyl)-12-phenylbenzo[j]phenanthridine
CID 59183474
7-[4-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)naphthalen-1-yl]-12-phenylbenzo[j]phenanthridine
CID 59183772
7,12-bis(2-naphthalen-1-ylphenyl)benzo[j]phenanthridine
CID 59182859
7-perylen-3-yl-12-phenylbenzo[j]phenanthridine
CID 59183304
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
7,12-bis(3,4-diphenylphenyl)benzo[j]phenanthridine
CID 59183234
7-(4-methylphenyl)-12-naphthalen-2-ylbenzo[j]phenanthridine
CID 59183166
7,12-bis(6-naphthalen-2-ylnaphthalen-2-yl)benzo[j]phenanthridine
CID 59183805
9-naphthalen-1-yl-10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 58876135
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 145299161

Frequently Asked Questions

What is the IUPAC name of 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine?
The IUPAC name of 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine (CID 59184043) is 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine.
What is the SMILES notation for 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine?
The canonical SMILES for 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine is c1ccc(-c2c3ccccc3c(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)c3cnc4ccccc4c23)cc1.
What is the InChIKey of 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine?
The InChIKey is SSBQFBNNVUHGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N/c1-2-17-35(18-3-1)51-43-26-9-6-23-40(43)50(47-33-54-48-31-13-12-29-46(48)53(47)51)37-21-14-20-36(32-37)49-41-24-7-10-27-44(41)52(45-28-11-8-25-42(45)49)39-30-15-19-34-16-4-5-22-38(34)39/h1-33H.
What are the key properties of 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine?
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine has a molecular weight of 683.85 g/mol, XLogP of 14.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-phenylbenzo[j]phenanthridine is sourced from PubChem (CID 59184043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).