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

C43H40N4 — CID 145077739

IUPAC1-cyclohexa-2,4-dien-1-yl-N'-[[2-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)aziridin-1-yl]-phenylmethyl]methanediamine
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)ccc4n(C4CN4C(NC(N)C4C=CC=CC4)c4ccccc4)c3cc21
InChIInChI=1S/C43H40N4/c1-43(2)36-21-13-12-20-32(36)33-25-35-34-24-31(28-14-6-3-7-15-28)22-23-38(34)47(39(35)26-37(33)43)40-27-46(40)42(30-18-10-5-11-19-30)45-41(44)29-16-8-4-9-17-29/h3-16,18-26,29,40-42,45H,17,27,44H2,1-2H3
InChIKeyUYGZLGHJTLIIMY-UHFFFAOYSA-N
MW612.82 g/mol
LogP9.29
Rot. Bonds7

About 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

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 (PubChem CID 145077739) has the molecular formula C43H40N4 and a molecular weight of 612.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-N'-[[2-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)aziridin-1-yl]-phenylmethyl]methanediamine
PubChem CID145077739
Molecular FormulaC43H40N4
Molecular Weight612.82 g/mol
Exact Mass612.33
IUPAC Name1-cyclohexa-2,4-dien-1-yl-N'-[[2-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)aziridin-1-yl]-phenylmethyl]methanediamine
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)ccc4n(C4CN4C(NC(N)C4C=CC=CC4)c4ccccc4)c3cc21
InChIInChI=1S/C43H40N4/c1-43(2)36-21-13-12-20-32(36)33-25-35-34-24-31(28-14-6-3-7-15-28)22-23-38(34)47(39(35)26-37(33)43)40-27-46(40)42(30-18-10-5-11-19-30)45-41(44)29-16-8-4-9-17-29/h3-16,18-26,29,40-42,45H,17,27,44H2,1-2H3
InChIKeyUYGZLGHJTLIIMY-UHFFFAOYSA-N
XLogP9.29
TPSA45.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
7,7-dimethyl-5-(4-phenylphenyl)-2-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 89472227
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
5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole
CID 163706883
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
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
5-(3,5-diphenylphenyl)-2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90337279
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
7,7-dimethyl-5-phenyl-2-(10-phenylanthracen-9-yl)indeno[2,1-b]carbazole
CID 144609405
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccccc5)ccc4n(C4CN4C(NC(N)C4C=CC=CC4)c4ccccc4)c3cc21.
What is the InChIKey of 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?
The InChIKey is UYGZLGHJTLIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4/c1-43(2)36-21-13-12-20-32(36)33-25-35-34-24-31(28-14-6-3-7-15-28)22-23-38(34)47(39(35)26-37(33)43)40-27-46(40)42(30-18-10-5-11-19-30)45-41(44)29-16-8-4-9-17-29/h3-16,18-26,29,40-42,45H,17,27,44H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 612.82 g/mol, XLogP of 9.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145077739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).