6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine

C41H39N3 — CID 142304346

IUPAC6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine
SMILESCC1=CC2CC2(N(c2ccc(C)cc2)c2ccc3c(c2)C2C=C(N(c4ccc(C)cc4)c4ccc(C)cc4)C=CC2N3)C=C1
InChIInChI=1S/C41H39N3/c1-27-5-11-32(12-6-27)43(33-13-7-28(2)8-14-33)35-17-19-39-37(24-35)38-25-36(18-20-40(38)42-39)44(34-15-9-29(3)10-16-34)41-22-21-30(4)23-31(41)26-41/h5-25,31,37,39,42H,26H2,1-4H3
InChIKeyOZFKDXQYFTWENG-UHFFFAOYSA-N
MW573.78 g/mol
LogP10.19
Rot. Bonds6

About 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine

6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine (PubChem CID 142304346) has the molecular formula C41H39N3 and a molecular weight of 573.78 g/mol. Its IUPAC name is 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine.

Molecular Properties

Compound Name6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine
PubChem CID142304346
Molecular FormulaC41H39N3
Molecular Weight573.78 g/mol
Exact Mass573.31
IUPAC Name6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine
SMILESCC1=CC2CC2(N(c2ccc(C)cc2)c2ccc3c(c2)C2C=C(N(c4ccc(C)cc4)c4ccc(C)cc4)C=CC2N3)C=C1
InChIInChI=1S/C41H39N3/c1-27-5-11-32(12-6-27)43(33-13-7-28(2)8-14-33)35-17-19-39-37(24-35)38-25-36(18-20-40(38)42-39)44(34-15-9-29(3)10-16-34)41-22-21-30(4)23-31(41)26-41/h5-25,31,37,39,42H,26H2,1-4H3
InChIKeyOZFKDXQYFTWENG-UHFFFAOYSA-N
XLogP10.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine with MolForge

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Related Compounds

N-[4-(4-methylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)bicyclo[4.1.0]hepta-2,4-dien-1-amine
CID 144619494
N,N,4-trimethylbicyclo[4.1.0]hepta-2,4-dien-1-amine
CID 176947266
2-N-cyclohexa-1,5-dien-1-yl-9,9-dimethyl-2-N,7-N,7-N-triphenyl-9a,10-dihydro-4aH-acridine-2,7-diamine
CID 156533410
ethane;5-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)cyclohepta-1,6-dien-1-amine
CID 144799096
4-(4-chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 17239339
3-methoxy-9,9a-dihydro-4aH-carbazole
CID 58078019
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
N-(4-cyclohex-3-en-1-ylphenyl)-N-[4-(4-methylphenyl)phenyl]cyclohepta-1,6-dien-1-amine
CID 146536466
(2R,3S,4S)-2-ethyl-3,6-dimethyl-N-(4-methylphenyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 7329767
N-cyclohexa-1,3-dien-1-yl-4-methyl-N-(3-methylcyclohexa-1,5-dien-1-yl)aniline
CID 90760439
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[4-[4-(4-methyl-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 88941579
3-(9,9a-dihydro-4aH-carbazol-3-yl)-9-cyclohex-3-en-1-ylcarbazole
CID 163628284

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine?
The IUPAC name of 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine (CID 142304346) is 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine.
What is the SMILES notation for 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine?
The canonical SMILES for 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine is CC1=CC2CC2(N(c2ccc(C)cc2)c2ccc3c(c2)C2C=C(N(c4ccc(C)cc4)c4ccc(C)cc4)C=CC2N3)C=C1.
What is the InChIKey of 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine?
The InChIKey is OZFKDXQYFTWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3/c1-27-5-11-32(12-6-27)43(33-13-7-28(2)8-14-33)35-17-19-39-37(24-35)38-25-36(18-20-40(38)42-39)44(34-15-9-29(3)10-16-34)41-22-21-30(4)23-31(41)26-41/h5-25,31,37,39,42H,26H2,1-4H3.
What are the key properties of 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine?
6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine has a molecular weight of 573.78 g/mol, XLogP of 10.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-3-N,3-N,6-N-tris(4-methylphenyl)-9,9a-dihydro-4aH-carbazole-3,6-diamine is sourced from PubChem (CID 142304346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).