4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C58H53N3S — CID 146280712

IUPAC4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C58H53N3S/c1-56(2,3)40-29-30-48-45(33-40)46-34-41(57(4,5)6)35-47(58(7,8)9)53(46)61(48)52-43(36-21-13-10-14-22-36)31-39(32-44(52)37-23-15-11-16-24-37)50-54-51(42-27-19-20-28-49(42)62-54)60-55(59-50)38-25-17-12-18-26-38/h10-35H,1-9H3
InChIKeyKSMILTNCDXERPI-UHFFFAOYSA-N
MW824.15 g/mol
LogP16.50
Rot. Bonds5

About 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146280712) has the molecular formula C58H53N3S and a molecular weight of 824.15 g/mol. Its IUPAC name is 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146280712
Molecular FormulaC58H53N3S
Molecular Weight824.15 g/mol
Exact Mass823.40
IUPAC Name4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C58H53N3S/c1-56(2,3)40-29-30-48-45(33-40)46-34-41(57(4,5)6)35-47(58(7,8)9)53(46)61(48)52-43(36-21-13-10-14-22-36)31-39(32-44(52)37-23-15-11-16-24-37)50-54-51(42-27-19-20-28-49(42)62-54)60-55(59-50)38-25-17-12-18-26-38/h10-35H,1-9H3
InChIKeyKSMILTNCDXERPI-UHFFFAOYSA-N
XLogP16.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.15
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 140903068
1,3,6-tritert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 146281225
1,3,6-tritert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole
CID 146280540
4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280402
4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153301165
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-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216
12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 166739343
4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280738
1-tert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 146280895
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 146280712) is 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1.
What is the InChIKey of 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KSMILTNCDXERPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53N3S/c1-56(2,3)40-29-30-48-45(33-40)46-34-41(57(4,5)6)35-47(58(7,8)9)53(46)61(48)52-43(36-21-13-10-14-22-36)31-39(32-44(52)37-23-15-11-16-24-37)50-54-51(42-27-19-20-28-49(42)62-54)60-55(59-50)38-25-17-12-18-26-38/h10-35H,1-9H3.
What are the key properties of 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 824.15 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146280712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).