6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole

C40H29N3S — CID 90132153

IUPAC6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole
SMILESC1=CC(c2ccccc2)N=C(n2c3c(c4cc(-c5cccc6c5sc5ccccc56)ccc42)C=C(c2ccccc2)CC3)N1
InChIInChI=1S/C40H29N3S/c1-3-10-26(11-4-1)28-18-20-36-33(24-28)34-25-29(30-15-9-16-32-31-14-7-8-17-38(31)44-39(30)32)19-21-37(34)43(36)40-41-23-22-35(42-40)27-12-5-2-6-13-27/h1-17,19,21-25,35H,18,20H2,(H,41,42)
InChIKeyVIBKWTIBWPHUHF-UHFFFAOYSA-N
MW583.76 g/mol
LogP10.23
Rot. Bonds3

About 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole

6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole (PubChem CID 90132153) has the molecular formula C40H29N3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole.

Molecular Properties

Compound Name6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole
PubChem CID90132153
Molecular FormulaC40H29N3S
Molecular Weight583.76 g/mol
Exact Mass583.21
IUPAC Name6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole
SMILESC1=CC(c2ccccc2)N=C(n2c3c(c4cc(-c5cccc6c5sc5ccccc56)ccc42)C=C(c2ccccc2)CC3)N1
InChIInChI=1S/C40H29N3S/c1-3-10-26(11-4-1)28-18-20-36-33(24-28)34-25-29(30-15-9-16-32-31-14-7-8-17-38(31)44-39(30)32)19-21-37(34)43(36)40-41-23-22-35(42-40)27-12-5-2-6-13-27/h1-17,19,21-25,35H,18,20H2,(H,41,42)
InChIKeyVIBKWTIBWPHUHF-UHFFFAOYSA-N
XLogP10.23
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 ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole
CID 144821309
3-dibenzothiophen-4-yl-9-(4,6-diphenyl-4,5-dihydropyrimidin-2-yl)carbazole
CID 90132024
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
3-dibenzothiophen-4-yl-9-[3-[6-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazole
CID 153214639
6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole
CID 144834657
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-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
9-[3-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-methyl-3,4-dihydrocarbazole
CID 166917192
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(1,2-dihydrocarbazol-9-yl)carbazole
CID 67121653

Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole?
The IUPAC name of 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole (CID 90132153) is 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole.
What is the SMILES notation for 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole?
The canonical SMILES for 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole is C1=CC(c2ccccc2)N=C(n2c3c(c4cc(-c5cccc6c5sc5ccccc56)ccc42)C=C(c2ccccc2)CC3)N1.
What is the InChIKey of 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole?
The InChIKey is VIBKWTIBWPHUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3S/c1-3-10-26(11-4-1)28-18-20-36-33(24-28)34-25-29(30-15-9-16-32-31-14-7-8-17-38(31)44-39(30)32)19-21-37(34)43(36)40-41-23-22-35(42-40)27-12-5-2-6-13-27/h1-17,19,21-25,35H,18,20H2,(H,41,42).
What are the key properties of 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole?
6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole has a molecular weight of 583.76 g/mol, XLogP of 10.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole is sourced from PubChem (CID 90132153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).