4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C58H36N4S — CID 146280402

IUPAC4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C58H36N4S/c1-5-19-37(20-6-1)47-35-40(52-57-53(46-29-15-18-32-51(46)63-57)60-58(59-52)39-23-9-3-10-24-39)36-48(38-21-7-2-8-22-38)54(47)62-50-31-17-14-28-43(50)45-34-33-44-42-27-13-16-30-49(42)61(55(44)56(45)62)41-25-11-4-12-26-41/h1-36H
InChIKeyHPTQEAVWABCOEC-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.71
Rot. Bonds6

About 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146280402) has the molecular formula C58H36N4S and a molecular weight of 821.02 g/mol. Its IUPAC name is 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146280402
Molecular FormulaC58H36N4S
Molecular Weight821.02 g/mol
Exact Mass820.27
IUPAC Name4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C58H36N4S/c1-5-19-37(20-6-1)47-35-40(52-57-53(46-29-15-18-32-51(46)63-57)60-58(59-52)39-23-9-3-10-24-39)36-48(38-21-7-2-8-22-38)54(47)62-50-31-17-14-28-43(50)45-34-33-44-42-27-13-16-30-49(42)61(55(44)56(45)62)41-25-11-4-12-26-41/h1-36H
InChIKeyHPTQEAVWABCOEC-UHFFFAOYSA-N
XLogP15.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800
4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216
2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164730465
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146280907
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-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153301165
2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159691054

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 146280402) is 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HPTQEAVWABCOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S/c1-5-19-37(20-6-1)47-35-40(52-57-53(46-29-15-18-32-51(46)63-57)60-58(59-52)39-23-9-3-10-24-39)36-48(38-21-7-2-8-22-38)54(47)62-50-31-17-14-28-43(50)45-34-33-44-42-27-13-16-30-49(42)61(55(44)56(45)62)41-25-11-4-12-26-41/h1-36H.
What are the key properties of 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 821.02 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146280402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).