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

C34H23N3S — CID 129276668

IUPAC12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESC1=C(c2ccccc2)NC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)=NC1c1ccccc1
InChIInChI=1S/C34H23N3S/c1-3-11-22(12-4-1)28-21-29(23-13-5-2-6-14-23)36-34(35-28)37-30-17-9-7-15-24(30)26-19-20-27-25-16-8-10-18-31(25)38-33(27)32(26)37/h1-21,28H,(H,35,36)
InChIKeyZVFZHPWPERRXNE-UHFFFAOYSA-N
MW505.65 g/mol
LogP8.75
Rot. Bonds2

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

12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 129276668) has the molecular formula C34H23N3S and a molecular weight of 505.65 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID129276668
Molecular FormulaC34H23N3S
Molecular Weight505.65 g/mol
Exact Mass505.16
IUPAC Name12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESC1=C(c2ccccc2)NC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)=NC1c1ccccc1
InChIInChI=1S/C34H23N3S/c1-3-11-22(12-4-1)28-21-29(23-13-5-2-6-14-23)36-34(35-28)37-30-17-9-7-15-24(30)26-19-20-27-25-16-8-10-18-31(25)38-33(27)32(26)37/h1-21,28H,(H,35,36)
InChIKeyZVFZHPWPERRXNE-UHFFFAOYSA-N
XLogP8.75
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
CID 163513033
12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 137162761
12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 170129661
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 145085099
12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165068336
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
9-[4-[4-(4-carbazol-9-ylphenyl)-2-(4-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]carbazole
CID 168812688
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
CID 163869835

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 129276668) is 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole is C1=C(c2ccccc2)NC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)=NC1c1ccccc1.
What is the InChIKey of 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ZVFZHPWPERRXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3S/c1-3-11-22(12-4-1)28-21-29(23-13-5-2-6-14-23)36-34(35-28)37-30-17-9-7-15-24(30)26-19-20-27-25-16-8-10-18-31(25)38-33(27)32(26)37/h1-21,28H,(H,35,36).
What are the key properties of 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 505.65 g/mol, XLogP of 8.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 129276668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).