4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C48H41N3S — CID 140903068

IUPAC4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C48H41N3S/c1-47(2,3)33-22-25-40-37(28-33)38-29-34(48(4,5)6)23-26-41(38)51(40)39-24-21-32(27-36(39)30-15-9-7-10-16-30)43-45-44(35-19-13-14-20-42(35)52-45)50-46(49-43)31-17-11-8-12-18-31/h7-29H,1-6H3
InChIKeyFMYOCTFHJWIWKE-UHFFFAOYSA-N
MW691.94 g/mol
LogP13.54
Rot. Bonds4

About 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 140903068) has the molecular formula C48H41N3S and a molecular weight of 691.94 g/mol. Its IUPAC name is 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID140903068
Molecular FormulaC48H41N3S
Molecular Weight691.94 g/mol
Exact Mass691.30
IUPAC Name4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C48H41N3S/c1-47(2,3)33-22-25-40-37(28-33)38-29-34(48(4,5)6)23-26-41(38)51(40)39-24-21-32(27-36(39)30-15-9-7-10-16-30)43-45-44(35-19-13-14-20-42(35)52-45)50-46(49-43)31-17-11-8-12-18-31/h7-29H,1-6H3
InChIKeyFMYOCTFHJWIWKE-UHFFFAOYSA-N
XLogP13.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.94
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280712
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162781009
9-[2,6-bis(4-tert-butylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole;4-[3,5-diphenyl-4-(3-phenylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[3,5-diphenyl-4-(3-phenylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 165034753
4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153301165
4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153459784
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280738
4-[4-[2-carbazol-9-yl-7-(9H-fluoren-9-yl)-3,6-diphenylcarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167401762
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 140903068) is 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1.
What is the InChIKey of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FMYOCTFHJWIWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N3S/c1-47(2,3)33-22-25-40-37(28-33)38-29-34(48(4,5)6)23-26-41(38)51(40)39-24-21-32(27-36(39)30-15-9-7-10-16-30)43-45-44(35-19-13-14-20-42(35)52-45)50-46(49-43)31-17-11-8-12-18-31/h7-29H,1-6H3.
What are the key properties of 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 691.94 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 140903068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).