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

C48H33N3 — CID 88908847

IUPAC9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole
SMILESC1=CCC(n2c3ccc(-c4ccc(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cn4)cc3c3cccnc32)C=C1
InChIInChI=1S/C48H33N3/c1-3-12-33(13-4-1)46-38-16-7-9-18-40(38)47(41-19-10-8-17-39(41)46)34-23-21-32(22-24-34)36-25-27-44(50-31-36)35-26-28-45-43(30-35)42-20-11-29-49-48(42)51(45)37-14-5-2-6-15-37/h1-14,16-31,37H,15H2
InChIKeyYUGFDTITKMGJGN-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.62
Rot. Bonds5

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

9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole (PubChem CID 88908847) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole
PubChem CID88908847
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole
SMILESC1=CCC(n2c3ccc(-c4ccc(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cn4)cc3c3cccnc32)C=C1
InChIInChI=1S/C48H33N3/c1-3-12-33(13-4-1)46-38-16-7-9-18-40(38)47(41-19-10-8-17-39(41)46)34-23-21-32(22-24-34)36-25-27-44(50-31-36)35-26-28-45-43(30-35)42-20-11-29-49-48(42)51(45)37-14-5-2-6-15-37/h1-14,16-31,37H,15H2
InChIKeyYUGFDTITKMGJGN-UHFFFAOYSA-N
XLogP12.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3-phenylcarbazole
CID 129111739
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
6-[2-[2-(10-cyclohexa-2,4-dien-1-yl-9-phenylanthracen-2-yl)phenyl]phenyl]-9-phenylpyrido[2,3-b]indole
CID 137467005
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-5-phenylpyridine
CID 90361384
2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine
CID 89491882
2-[6-(10-cyclohexa-2,4-dien-1-yl-9-phenylanthracen-2-yl)-3-pyridinyl]-3-methylquinoxaline
CID 163795489
9-phenyl-6-(5-pyridin-2-yl-2-pyridinyl)pyrido[2,3-b]indole
CID 118403810
3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole
CID 163846017
5-phenyl-2-[5-[10-(4-phenylphenyl)anthracen-9-yl]-2-pyridinyl]benzo[b]carbazole
CID 134531069
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-[4-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]pyrido[2,3-b]indole
CID 58099080

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole?
The IUPAC name of 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole (CID 88908847) is 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole is C1=CCC(n2c3ccc(-c4ccc(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cn4)cc3c3cccnc32)C=C1.
What is the InChIKey of 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole?
The InChIKey is YUGFDTITKMGJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-3-12-33(13-4-1)46-38-16-7-9-18-40(38)47(41-19-10-8-17-39(41)46)34-23-21-32(22-24-34)36-25-27-44(50-31-36)35-26-28-45-43(30-35)42-20-11-29-49-48(42)51(45)37-14-5-2-6-15-37/h1-14,16-31,37H,15H2.
What are the key properties of 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole?
9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole has a molecular weight of 651.81 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-2,4-dien-1-yl-6-[5-[4-(10-phenylanthracen-9-yl)phenyl]-2-pyridinyl]pyrido[2,3-b]indole is sourced from PubChem (CID 88908847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).