N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine

C54H40N2OS — CID 168814393

IUPACN-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine
SMILESC1=CCC(N2c3ccccc3C3C=CC(c4ccc(N(c5ccc6c(c5)oc5ccccc56)C5C=CC(c6cccc7sc8ccccc8c67)=CC5)cc4)=CC32)C=C1
InChIInChI=1S/C54H40N2OS/c1-2-11-38(12-3-1)56-48-17-7-4-13-43(48)44-31-25-37(33-49(44)56)35-21-26-39(27-22-35)55(41-30-32-46-45-14-5-8-18-50(45)57-51(46)34-41)40-28-23-36(24-29-40)42-16-10-20-53-54(42)47-15-6-9-19-52(47)58-53/h1-11,13-28,30-34,38,40,44,49H,12,29H2
InChIKeyLKGDTKVVTYHMNM-UHFFFAOYSA-N
MW764.99 g/mol
LogP14.31
Rot. Bonds6

About N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine

N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine (PubChem CID 168814393) has the molecular formula C54H40N2OS and a molecular weight of 764.99 g/mol. Its IUPAC name is N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine
PubChem CID168814393
Molecular FormulaC54H40N2OS
Molecular Weight764.99 g/mol
Exact Mass764.29
IUPAC NameN-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine
SMILESC1=CCC(N2c3ccccc3C3C=CC(c4ccc(N(c5ccc6c(c5)oc5ccccc56)C5C=CC(c6cccc7sc8ccccc8c67)=CC5)cc4)=CC32)C=C1
InChIInChI=1S/C54H40N2OS/c1-2-11-38(12-3-1)56-48-17-7-4-13-43(48)44-31-25-37(33-49(44)56)35-21-26-39(27-22-35)55(41-30-32-46-45-14-5-8-18-50(45)57-51(46)34-41)40-28-23-36(24-29-40)42-16-10-20-53-54(42)47-15-6-9-19-52(47)58-53/h1-11,13-28,30-34,38,40,44,49H,12,29H2
InChIKeyLKGDTKVVTYHMNM-UHFFFAOYSA-N
XLogP14.31
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.99
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine 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

N-(4-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzothiophen-3-ylphenyl)-9-phenylcarbazol-2-amine
CID 168814664
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)dibenzofuran-2-amine
CID 170250079
2-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzothiophen-3-yl-3-methyl-4-phenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-4a,9a-dihydrocarbazole
CID 144601376
N-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 154947238
11-dibenzofuran-3-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]carbazol-2-amine
CID 146186880
N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine
CID 163922705
N-[4-(3-carbazol-9-ylphenyl)cyclohexa-2,4-dien-1-yl]-4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)phenyl]aniline
CID 163594248
9-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-2-phenyl-4a,9a-dihydrocarbazole
CID 166988242
4-(4-butylphenyl)-N-(4-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)aniline
CID 170128535
N-dibenzofuran-3-yl-N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-yl)phenyl]dibenzofuran-3-amine
CID 153300507
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(2,6-dimethyl-4-phenylphenyl)triphenylen-2-amine
CID 144583066

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine?
The IUPAC name of N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine (CID 168814393) is N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine?
The canonical SMILES for N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine is C1=CCC(N2c3ccccc3C3C=CC(c4ccc(N(c5ccc6c(c5)oc5ccccc56)C5C=CC(c6cccc7sc8ccccc8c67)=CC5)cc4)=CC32)C=C1.
What is the InChIKey of N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine?
The InChIKey is LKGDTKVVTYHMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2OS/c1-2-11-38(12-3-1)56-48-17-7-4-13-43(48)44-31-25-37(33-49(44)56)35-21-26-39(27-22-35)55(41-30-32-46-45-14-5-8-18-50(45)57-51(46)34-41)40-28-23-36(24-29-40)42-16-10-20-53-54(42)47-15-6-9-19-52(47)58-53/h1-11,13-28,30-34,38,40,44,49H,12,29H2.
What are the key properties of N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine?
N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine has a molecular weight of 764.99 g/mol, XLogP of 14.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine is sourced from PubChem (CID 168814393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).