9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole

C40H29N3S — CID 137245380

IUPAC9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole
SMILESC1=CC(C2C=C(c3ccccc3)N=C(n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)N2)=CCC1
InChIInChI=1S/C40H29N3S/c1-3-12-26(13-4-1)34-25-35(27-14-5-2-6-15-27)42-40(41-34)43-36-20-9-7-16-30(36)33-24-28(22-23-37(33)43)29-18-11-19-32-31-17-8-10-21-38(31)44-39(29)32/h1,3-5,7-25,35H,2,6H2,(H,41,42)
InChIKeyXRJNXPUQWYVMEU-UHFFFAOYSA-N
MW583.76 g/mol
LogP10.32
Rot. Bonds3

About 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole

9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole (PubChem CID 137245380) has the molecular formula C40H29N3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole.

Molecular Properties

Compound Name9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole
PubChem CID137245380
Molecular FormulaC40H29N3S
Molecular Weight583.76 g/mol
Exact Mass583.21
IUPAC Name9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole
SMILESC1=CC(C2C=C(c3ccccc3)N=C(n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)N2)=CCC1
InChIInChI=1S/C40H29N3S/c1-3-12-26(13-4-1)34-25-35(27-14-5-2-6-15-27)42-40(41-34)43-36-20-9-7-16-30(36)33-24-28(22-23-37(33)43)29-18-11-19-32-31-17-8-10-21-38(31)44-39(29)32/h1,3-5,7-25,35H,2,6H2,(H,41,42)
InChIKeyXRJNXPUQWYVMEU-UHFFFAOYSA-N
XLogP10.32
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole 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

3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
CID 145094277
16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 145347742
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
3-dibenzothiophen-4-yl-9-(4,6-diphenyl-4,5-dihydropyrimidin-2-yl)carbazole
CID 90132024
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole
CID 87157526
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
9-[3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]carbazole
CID 145094247
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753

Frequently Asked Questions

What is the IUPAC name of 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole?
The IUPAC name of 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole (CID 137245380) is 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole.
What is the SMILES notation for 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole?
The canonical SMILES for 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole is C1=CC(C2C=C(c3ccccc3)N=C(n3c4ccccc4c4cc(-c5cccc6c5sc5ccccc56)ccc43)N2)=CCC1.
What is the InChIKey of 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole?
The InChIKey is XRJNXPUQWYVMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3S/c1-3-12-26(13-4-1)34-25-35(27-14-5-2-6-15-27)42-40(41-34)43-36-20-9-7-16-30(36)33-24-28(22-23-37(33)43)29-18-11-19-32-31-17-8-10-21-38(31)44-39(29)32/h1,3-5,7-25,35H,2,6H2,(H,41,42).
What are the key properties of 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole?
9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole has a molecular weight of 583.76 g/mol, XLogP of 10.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole is sourced from PubChem (CID 137245380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).