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

C46H28N4S — CID 177271684

IUPAC8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ncc5sc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5n4)c3c2)cc1
InChIInChI=1S/C46H28N4S/c1-2-11-29(12-3-1)32-21-23-37-36-17-6-9-20-41(36)50(42(37)27-32)46-47-28-44-45(48-46)38-26-31(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
InChIKeyFCCCDNZKVQJGTD-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

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

8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271684) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177271684
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4ncc5sc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5n4)c3c2)cc1
InChIInChI=1S/C46H28N4S/c1-2-11-29(12-3-1)32-21-23-37-36-17-6-9-20-41(36)50(42(37)27-32)46-47-28-44-45(48-46)38-26-31(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
InChIKeyFCCCDNZKVQJGTD-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-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271411
2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 144920517
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
2-dibenzothiophen-2-yl-9-[3-[2-(2-dibenzothiophen-2-ylcarbazol-9-yl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 134236738
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]carbazole
CID 165386024
9-[3-(4-phenylphenyl)phenyl]-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155087271
2-carbazol-9-yl-9-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylcarbazole
CID 146179575
2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146392233

Frequently Asked Questions

What is the IUPAC name of 8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 177271684) is 8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c4ccccc4n(-c4ncc5sc6ccc(-c7cccc(-n8c9ccccc9c9ccccc98)c7)cc6c5n4)c3c2)cc1.
What is the InChIKey of 8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FCCCDNZKVQJGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-2-11-29(12-3-1)32-21-23-37-36-17-6-9-20-41(36)50(42(37)27-32)46-47-28-44-45(48-46)38-26-31(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-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
8-(3-carbazol-9-ylphenyl)-2-(2-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-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).