5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

C37H31N3 — CID 118507047

IUPAC5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(C4N=C(c5ccc(C6C=CC=CC6)cc5)C5CN54)c3cc21
InChIInChI=1S/C37H31N3/c1-37(2)30-14-8-6-12-26(30)28-20-29-27-13-7-9-15-32(27)40(33(29)21-31(28)37)36-38-35(34-22-39(34)36)25-18-16-24(17-19-25)23-10-4-3-5-11-23/h3-10,12-21,23,34,36H,11,22H2,1-2H3
InChIKeyYAPICEJOHTZENS-UHFFFAOYSA-N
MW517.68 g/mol
LogP8.34
Rot. Bonds3

About 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 118507047) has the molecular formula C37H31N3 and a molecular weight of 517.68 g/mol. Its IUPAC name is 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID118507047
Molecular FormulaC37H31N3
Molecular Weight517.68 g/mol
Exact Mass517.25
IUPAC Name5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(C4N=C(c5ccc(C6C=CC=CC6)cc5)C5CN54)c3cc21
InChIInChI=1S/C37H31N3/c1-37(2)30-14-8-6-12-26(30)28-20-29-27-13-7-9-15-32(27)40(33(29)21-31(28)37)36-38-35(34-22-39(34)36)25-18-16-24(17-19-25)23-10-4-3-5-11-23/h3-10,12-21,23,34,36H,11,22H2,1-2H3
InChIKeyYAPICEJOHTZENS-UHFFFAOYSA-N
XLogP8.34
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole with MolForge

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-5-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 123766277
2-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-7,7-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 130412652
5-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 66837991
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-[10-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzofuran-5-yl]-6-phenyl-1,3,5-triazine
CID 164707909
1-cyclohexa-2,4-dien-1-yl-N'-[[2-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)aziridin-1-yl]-phenylmethyl]methanediamine
CID 145077739
N-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)fluoren-2-amine
CID 146509977
2-(9,9-dimethylfluoren-3-yl)-9-(1-methyl-4-phenyl-2H-quinazolin-2-yl)carbazole
CID 163925777
N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-[4-[6-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-4-yl]hepta-2,4-dienyl]-9,9-dimethylfluoren-2-amine
CID 123414331
11,11-dimethyl-5-[3-(6-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydroquinoxalin-2-yl]indeno[1,2-b]carbazole
CID 144943011
10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
CID 137469096
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 167401664

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (CID 118507047) is 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(C4N=C(c5ccc(C6C=CC=CC6)cc5)C5CN54)c3cc21.
What is the InChIKey of 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is YAPICEJOHTZENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3/c1-37(2)30-14-8-6-12-26(30)28-20-29-27-13-7-9-15-32(27)40(33(29)21-31(28)37)36-38-35(34-22-39(34)36)25-18-16-24(17-19-25)23-10-4-3-5-11-23/h3-10,12-21,23,34,36H,11,22H2,1-2H3.
What are the key properties of 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?
5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 517.68 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 118507047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).