2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole

C46H31N3S — CID 149248935

IUPAC2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)N=C1c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C46H31N3S/c1-3-12-30(13-4-1)40-29-41(33-23-25-39-38-19-8-10-21-44(38)50-45(39)28-33)48-46(47-40)34-15-11-14-31(26-34)32-22-24-37-36-18-7-9-20-42(36)49(43(37)27-32)35-16-5-2-6-17-35/h1-29,46-47H
InChIKeyUXOSSZHMRVENOJ-UHFFFAOYSA-N
MW657.84 g/mol
LogP11.95
Rot. Bonds5

About 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole

2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole (PubChem CID 149248935) has the molecular formula C46H31N3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
PubChem CID149248935
Molecular FormulaC46H31N3S
Molecular Weight657.84 g/mol
Exact Mass657.22
IUPAC Name2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)N=C1c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C46H31N3S/c1-3-12-30(13-4-1)40-29-41(33-23-25-39-38-19-8-10-21-44(38)50-45(39)28-33)48-46(47-40)34-15-11-14-31(26-34)32-22-24-37-36-18-7-9-20-42(36)49(43(37)27-32)35-16-5-2-6-17-35/h1-29,46-47H
InChIKeyUXOSSZHMRVENOJ-UHFFFAOYSA-N
XLogP11.95
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-dibenzothiophen-1-yldibenzothiophen-2-yl)-2-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)carbazole
CID 139555395
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
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
9-dibenzothiophen-2-yl-4-[4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydropyrimidin-4-yl]phenyl]carbazole
CID 139556148
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
9-(8-phenyldibenzothiophen-2-yl)-2-[6-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555390
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420
2-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-3-ylcarbazole
CID 118392029
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 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole (CID 149248935) is 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole is C1=C(c2ccccc2)NC(c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)N=C1c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole?
The InChIKey is UXOSSZHMRVENOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S/c1-3-12-30(13-4-1)40-29-41(33-23-25-39-38-19-8-10-21-44(38)50-45(39)28-33)48-46(47-40)34-15-11-14-31(26-34)32-22-24-37-36-18-7-9-20-42(36)49(43(37)27-32)35-16-5-2-6-17-35/h1-29,46-47H.
What are the key properties of 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole?
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole has a molecular weight of 657.84 g/mol, XLogP of 11.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 149248935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).