2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

C46H30N4S — CID 144920517

IUPAC2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2c3cc(-c4ccc5c6ccccc6n(-c6ncc7sc8ccccc8c7n6)c5c4)ccc3N(c3cccc(-c4ccccc4)c3)C2C=C1
InChIInChI=1S/C46H30N4S/c1-2-11-29(12-3-1)30-13-10-14-33(25-30)49-39-18-7-5-16-35(39)38-26-31(22-24-41(38)49)32-21-23-36-34-15-4-8-19-40(34)50(42(36)27-32)46-47-28-44-45(48-46)37-17-6-9-20-43(37)51-44/h1-28,35,39H
InChIKeyXKAUTUSDNBSOJF-UHFFFAOYSA-N
MW670.84 g/mol
LogP12.01
Rot. Bonds4

About 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 144920517) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID144920517
Molecular FormulaC46H30N4S
Molecular Weight670.84 g/mol
Exact Mass670.22
IUPAC Name2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2c3cc(-c4ccc5c6ccccc6n(-c6ncc7sc8ccccc8c7n6)c5c4)ccc3N(c3cccc(-c4ccccc4)c3)C2C=C1
InChIInChI=1S/C46H30N4S/c1-2-11-29(12-3-1)30-13-10-14-33(25-30)49-39-18-7-5-16-35(39)38-26-31(22-24-41(38)49)32-21-23-36-34-15-4-8-19-40(34)50(42(36)27-32)46-47-28-44-45(48-46)37-17-6-9-20-43(37)51-44/h1-28,35,39H
InChIKeyXKAUTUSDNBSOJF-UHFFFAOYSA-N
XLogP12.01
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 512.01
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
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271411
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
2-carbazol-9-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenyl-6-(6-phenyl-4a,9a-dihydrocarbazol-9-yl)carbazole
CID 159841599
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
3-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-2-yl]carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 165068663
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 144920517) is 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is C1=CC2c3cc(-c4ccc5c6ccccc6n(-c6ncc7sc8ccccc8c7n6)c5c4)ccc3N(c3cccc(-c4ccccc4)c3)C2C=C1.
What is the InChIKey of 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XKAUTUSDNBSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-2-11-29(12-3-1)30-13-10-14-33(25-30)49-39-18-7-5-16-35(39)38-26-31(22-24-41(38)49)32-21-23-36-34-15-4-8-19-40(34)50(42(36)27-32)46-47-28-44-45(48-46)37-17-6-9-20-43(37)51-44/h1-28,35,39H.
What are the key properties of 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 670.84 g/mol, XLogP of 12.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 144920517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).