12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole

C40H29N3S — CID 129200006

IUPAC12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=Cc2c(sc3c2ccc2c4ccccc4n(-c4ccc(C5N=C(c6ccccc6)C=C(c6ccccc6)N5)cc4)c23)CC1
InChIInChI=1S/C40H29N3S/c1-3-11-26(12-4-1)34-25-35(27-13-5-2-6-14-27)42-40(41-34)28-19-21-29(22-20-28)43-36-17-9-7-15-30(36)32-23-24-33-31-16-8-10-18-37(31)44-39(33)38(32)43/h1-9,11-17,19-25,40-41H,10,18H2
InChIKeyNAYSQAGFOKRFRC-UHFFFAOYSA-N
MW583.76 g/mol
LogP10.09
Rot. Bonds4

About 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole

12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 129200006) has the molecular formula C40H29N3S and a molecular weight of 583.76 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID129200006
Molecular FormulaC40H29N3S
Molecular Weight583.76 g/mol
Exact Mass583.21
IUPAC Name12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=Cc2c(sc3c2ccc2c4ccccc4n(-c4ccc(C5N=C(c6ccccc6)C=C(c6ccccc6)N5)cc4)c23)CC1
InChIInChI=1S/C40H29N3S/c1-3-11-26(12-4-1)34-25-35(27-13-5-2-6-14-27)42-40(41-34)28-19-21-29(22-20-28)43-36-17-9-7-15-30(36)32-23-24-33-31-16-8-10-18-37(31)44-39(33)38(32)43/h1-9,11-17,19-25,40-41H,10,18H2
InChIKeyNAYSQAGFOKRFRC-UHFFFAOYSA-N
XLogP10.09
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
12-[6-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 166650856
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
CID 155019037
9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
CID 70940328
9-[4-[6-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-3-(6,7-dihydrodibenzothiophen-4-yl)carbazole
CID 137215423
6-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-2,3-diphenylfuro[3,2-c]carbazole
CID 118228142
5-phenyl-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 123696000
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
2-(5a,9a-dihydrodibenzothiophen-4-yl)-9-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]carbazole
CID 146532112
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 121442241

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 129200006) is 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole is C1=Cc2c(sc3c2ccc2c4ccccc4n(-c4ccc(C5N=C(c6ccccc6)C=C(c6ccccc6)N5)cc4)c23)CC1.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is NAYSQAGFOKRFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3S/c1-3-11-26(12-4-1)34-25-35(27-13-5-2-6-14-27)42-40(41-34)28-19-21-29(22-20-28)43-36-17-9-7-15-30(36)32-23-24-33-31-16-8-10-18-37(31)44-39(33)38(32)43/h1-9,11-17,19-25,40-41H,10,18H2.
What are the key properties of 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole?
12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 583.76 g/mol, XLogP of 10.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 129200006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).