2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline

C39H33N3 — CID 145167591

IUPAC2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline
SMILESC=C/C(C)=C(C)/C(=C/Cn1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21)c1ccccc1N
InChIInChI=1S/C39H33N3/c1-4-26(2)27(3)29(30-13-5-9-17-35(30)40)23-24-41-36-18-10-6-16-33(36)34-25-28(21-22-37(34)41)42-38-19-11-7-14-31(38)32-15-8-12-20-39(32)42/h4-23,25H,1,24,40H2,2-3H3/b27-26+,29-23-
InChIKeyUKSDRIXKAYRSQF-DODDRJDMSA-N
MW543.71 g/mol
LogP10.08
Rot. Bonds6

About 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline

2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline (PubChem CID 145167591) has the molecular formula C39H33N3 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline.

Molecular Properties

Compound Name2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline
PubChem CID145167591
Molecular FormulaC39H33N3
Molecular Weight543.71 g/mol
Exact Mass543.27
IUPAC Name2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline
SMILESC=C/C(C)=C(C)/C(=C/Cn1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21)c1ccccc1N
InChIInChI=1S/C39H33N3/c1-4-26(2)27(3)29(30-13-5-9-17-35(30)40)23-24-41-36-18-10-6-16-33(36)34-25-28(21-22-37(34)41)42-38-19-11-7-14-31(38)32-15-8-12-20-39(32)42/h4-23,25H,1,24,40H2,2-3H3/b27-26+,29-23-
InChIKeyUKSDRIXKAYRSQF-DODDRJDMSA-N
XLogP10.08
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline 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

(9Z)-9-[2-(3-carbazol-9-ylcarbazol-9-yl)ethylidene]fluoren-1-amine;(3Z)-penta-1,3-diene
CID 145167452
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
1-(3-carbazol-9-ylcarbazol-9-yl)ethanone
CID 118391781
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
3-carbazol-9-yl-9-[9-(2-carbazol-9-ylphenyl)carbazol-3-yl]carbazole
CID 167209844
9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene
CID 145334335
10-(9-ethylcarbazol-3-yl)acridin-9-one
CID 163562999
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428
1-(2-aminophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 71372095
2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 89095733
9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole
CID 122548627
3-carbazol-9-yl-9-(6-carbazol-9-yltetraphenylen-2-yl)carbazole
CID 168811183

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline?
The IUPAC name of 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline (CID 145167591) is 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline.
What is the SMILES notation for 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline?
The canonical SMILES for 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline is C=C/C(C)=C(C)/C(=C/Cn1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21)c1ccccc1N.
What is the InChIKey of 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline?
The InChIKey is UKSDRIXKAYRSQF-DODDRJDMSA-N. The full InChI is InChI=1S/C39H33N3/c1-4-26(2)27(3)29(30-13-5-9-17-35(30)40)23-24-41-36-18-10-6-16-33(36)34-25-28(21-22-37(34)41)42-38-19-11-7-14-31(38)32-15-8-12-20-39(32)42/h4-23,25H,1,24,40H2,2-3H3/b27-26+,29-23-.
What are the key properties of 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline?
2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline has a molecular weight of 543.71 g/mol, XLogP of 10.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-1-(3-carbazol-9-ylcarbazol-9-yl)-4,5-dimethylhepta-2,4,6-trien-3-yl]aniline is sourced from PubChem (CID 145167591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).