5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole

C53H36N2 — CID 88908845

IUPAC5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole
SMILESC1=CCC(n2c3ccc(-c4cc(-c5ccccc5)c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5c4)cc3c3ncccc32)C=C1
InChIInChI=1S/C53H36N2/c1-4-15-35(16-5-1)46-34-40(37-28-29-49-48(32-37)53-50(25-14-30-54-53)55(49)41-19-8-3-9-20-41)31-38-26-27-39(33-47(38)46)52-44-23-12-10-21-42(44)51(36-17-6-2-7-18-36)43-22-11-13-24-45(43)52/h1-19,21-34,41H,20H2
InChIKeyNWTKXCPLYVFYAO-UHFFFAOYSA-N
MW700.89 g/mol
LogP14.37
Rot. Bonds5

About 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole

5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole (PubChem CID 88908845) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole
PubChem CID88908845
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole
SMILESC1=CCC(n2c3ccc(-c4cc(-c5ccccc5)c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5c4)cc3c3ncccc32)C=C1
InChIInChI=1S/C53H36N2/c1-4-15-35(16-5-1)46-34-40(37-28-29-49-48(32-37)53-50(25-14-30-54-53)55(49)41-19-8-3-9-20-41)31-38-26-27-39(33-47(38)46)52-44-23-12-10-21-42(44)51(36-17-6-2-7-18-36)43-22-11-13-24-45(43)52/h1-19,21-34,41H,20H2
InChIKeyNWTKXCPLYVFYAO-UHFFFAOYSA-N
XLogP14.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole
CID 88908847
5-[4-(9,10-dinaphthalen-2-yl-7-phenylanthracen-2-yl)phenyl]benzo[h]quinoline
CID 58323929
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
9-phenyl-10-[6-(4-phenylphenyl)-8-[4-(3-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837417
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole
CID 163846017
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-4-yl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167194945
9-phenyl-10-[6-(3-phenylphenyl)-8-[3-(3-phenylphenyl)phenyl]naphthalen-2-yl]anthracene
CID 144837476
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
9-[8-(3,5-diphenylphenyl)-6-phenylnaphthalen-2-yl]-10-phenylanthracene
CID 144837395
9-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]-10-(4-phenylnaphthalen-2-yl)anthracene
CID 140754630
4-chloro-9-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-14-(9-phenylcarbazol-3-yl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 172603873

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole (CID 88908845) is 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole is C1=CCC(n2c3ccc(-c4cc(-c5ccccc5)c5cc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc5c4)cc3c3ncccc32)C=C1.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole?
The InChIKey is NWTKXCPLYVFYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-4-15-35(16-5-1)46-34-40(37-28-29-49-48(32-37)53-50(25-14-30-54-53)55(49)41-19-8-3-9-20-41)31-38-26-27-39(33-47(38)46)52-44-23-12-10-21-42(44)51(36-17-6-2-7-18-36)43-22-11-13-24-45(43)52/h1-19,21-34,41H,20H2.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole?
5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole has a molecular weight of 700.89 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-8-[4-phenyl-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 88908845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).