8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

C46H28N4S — CID 177271411

IUPAC8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ncc3sc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4c3n2)cc1
InChIInChI=1S/C46H28N4S/c1-2-11-29(12-3-1)31-21-23-42-37(26-31)36-17-6-9-20-41(36)50(42)46-47-28-44-45(48-46)38-27-32(22-24-43(38)51-44)30-13-10-14-33(25-30)49-39-18-7-4-15-34(39)35-16-5-8-19-40(35)49/h1-28H
InChIKeyGVSVQLPWHKFZMJ-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271411) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177271411
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ncc3sc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4c3n2)cc1
InChIInChI=1S/C46H28N4S/c1-2-11-29(12-3-1)31-21-23-42-37(26-31)36-17-6-9-20-41(36)50(42)46-47-28-44-45(48-46)38-27-32(22-24-43(38)51-44)30-13-10-14-33(25-30)49-39-18-7-4-15-34(39)35-16-5-8-19-40(35)49/h1-28H
InChIKeyGVSVQLPWHKFZMJ-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271684
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
19-(3-carbazol-9-ylphenyl)-5,10-diphenyl-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
CID 139337210
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693074
2-carbazol-9-yl-6-methyl-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-8-methyl-[1]benzothiolo[3,2-d]pyrimidine;6-methyl-[1]benzothiolo[3,2-b]pyridine;6-methyl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;8-methyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160723673
3-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-[1]benzothiolo[2,3-c]pyridine
CID 59413762
3-[3-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-9-[3-[3-(3-dibenzothiophen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 163777436
3-(9-phenylcarbazol-3-yl)-9-[5-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 90086331

Frequently Asked Questions

What is the IUPAC name of 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 177271411) is 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ncc3sc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4c3n2)cc1.
What is the InChIKey of 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GVSVQLPWHKFZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-2-11-29(12-3-1)31-21-23-42-37(26-31)36-17-6-9-20-41(36)50(42)46-47-28-44-45(48-46)38-27-32(22-24-43(38)51-44)30-13-10-14-33(25-30)49-39-18-7-4-15-34(39)35-16-5-8-19-40(35)49/h1-28H.
What are the key properties of 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).