9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole

C57H40N2 — CID 88908819

IUPAC9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole
SMILESC1=CC(n2c3ccc(-c4cccc(-c5ccc6c(-c7cccc8ccccc78)c7ccccc7c(-c7cccc8ccccc78)c6c5)c4)cc3c3ccncc32)CCC1
InChIInChI=1S/C57H40N2/c1-2-19-43(20-3-1)59-54-30-28-42(34-52(54)46-31-32-58-36-55(46)59)40-18-10-17-39(33-40)41-27-29-51-53(35-41)57(48-26-12-16-38-14-5-7-22-45(38)48)50-24-9-8-23-49(50)56(51)47-25-11-15-37-13-4-6-21-44(37)47/h2,4-19,21-36,43H,1,3,20H2
InChIKeyAOFGWBGPUXCGLX-UHFFFAOYSA-N
MW752.96 g/mol
LogP15.75
Rot. Bonds5

About 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole

9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole (PubChem CID 88908819) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole
PubChem CID88908819
Molecular FormulaC57H40N2
Molecular Weight752.96 g/mol
Exact Mass752.32
IUPAC Name9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole
SMILESC1=CC(n2c3ccc(-c4cccc(-c5ccc6c(-c7cccc8ccccc78)c7ccccc7c(-c7cccc8ccccc78)c6c5)c4)cc3c3ccncc32)CCC1
InChIInChI=1S/C57H40N2/c1-2-19-43(20-3-1)59-54-30-28-42(34-52(54)46-31-32-58-36-55(46)59)40-18-10-17-39(33-40)41-27-29-51-53(35-41)57(48-26-12-16-38-14-5-7-22-45(38)48)50-24-9-8-23-49(50)56(51)47-25-11-15-37-13-4-6-21-44(37)47/h2,4-19,21-36,43H,1,3,20H2
InChIKeyAOFGWBGPUXCGLX-UHFFFAOYSA-N
XLogP15.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-naphthalen-1-yl-10-naphthalen-2-yl-7-[4-(10-phenylanthracen-9-yl)phenyl]benzo[g]isoquinoline
CID 59183229
9-naphthalen-1-yl-2-phenyl-10-(3-phenylphenyl)anthracene
CID 58323615
10-naphthalen-1-yl-2-phenyl-9-(3-phenylphenyl)anthracene
CID 58323039
5,7-dinaphthalen-1-yl-10-naphthalen-2-ylbenzo[g]isoquinoline
CID 59184100
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
9,10-dinaphthalen-1-yl-2-phenylanthracene;ethane
CID 160747045
8-(9,10-dinaphthalen-1-ylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole;8-(9,10-diphenylanthracen-2-yl)-5-(4-phenylphenyl)pyrido[4,3-b]indole;8-(9-naphthalen-1-yl-10-phenanthren-9-ylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 158322958
10-naphthalen-1-yl-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene
CID 58323579
2,10-dinaphthalen-1-yl-9-(3-phenylphenyl)anthracene
CID 58323483
9-naphthalen-1-yl-2-phenyl-10-(2-phenylphenyl)anthracene
CID 58323636
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553

Frequently Asked Questions

What is the IUPAC name of 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole (CID 88908819) is 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole is C1=CC(n2c3ccc(-c4cccc(-c5ccc6c(-c7cccc8ccccc78)c7ccccc7c(-c7cccc8ccccc78)c6c5)c4)cc3c3ccncc32)CCC1.
What is the InChIKey of 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole?
The InChIKey is AOFGWBGPUXCGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2/c1-2-19-43(20-3-1)59-54-30-28-42(34-52(54)46-31-32-58-36-55(46)59)40-18-10-17-39(33-40)41-27-29-51-53(35-41)57(48-26-12-16-38-14-5-7-22-45(38)48)50-24-9-8-23-49(50)56(51)47-25-11-15-37-13-4-6-21-44(37)47/h2,4-19,21-36,43H,1,3,20H2.
What are the key properties of 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole?
9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole has a molecular weight of 752.96 g/mol, XLogP of 15.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohex-2-en-1-yl-6-[3-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 88908819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).