9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole

C111H68N8S2 — CID 170096364

About 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole

9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 170096364) has the molecular formula C111H68N8S2 and a molecular weight of 1577.95 g/mol. Its IUPAC name is 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 170096364
• Molecular Formula: C111H68N8S2
• Molecular Weight: 1577.95 g/mol
• Exact Mass: 1576.50
• IUPAC Name: 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5cc(-c7ccc8sc9c(ccc%10c9c9cc(-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11nc(-c%12ccc(-c%13ccccc%13)cc%12)c%12ccccc%12n%11)ccc9n%10-c9ccccc9)c8c7)ccc5n6-c5nccc(-c6cccc7c6sc6ccccc67)n5)ccc4n(-c4ccccc4)c3cc21
• InChI: InChI=1S/C111H68N8S2/c1-111(2)91-33-16-12-27-76(91)83-63-88-87-60-69(41-48-96(87)117(102(88)64-92(83)111)75-25-10-5-11-26-75)70-43-50-98-85(58-70)86-59-71(44-51-99(86)118(98)109-112-56-55-94(113-109)82-32-20-31-79-78-29-15-19-36-103(78)120-107(79)82)73-46-54-104-89(61-73)80-47-53-101-105(108(80)121-104)90-62-72(45-52-100(90)116(101)74-23-8-4-9-24-74)68-42-49-97-84(57-68)77-28-14-18-35-95(77)119(97)110-114-93-34-17-13-30-81(93)106(115-110)67-39-37-66(38-40-67)65-21-6-3-7-22-65/h3-64H,1-2H3
• InChIKey: YBSIJEQEMGKNLQ-UHFFFAOYSA-N
• XLogP: 29.85
• TPSA: 71.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1577.95
LogP ≤ 5	29.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole (CID 170096364) is 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5cc(-c7ccc8sc9c(ccc%10c9c9cc(-c%11ccc%12c(c%11)c%11ccccc%11n%12-c%11nc(-c%12ccc(-c%13ccccc%13)cc%12)c%12ccccc%12n%11)ccc9n%10-c9ccccc9)c8c7)ccc5n6-c5nccc(-c6cccc7c6sc6ccccc67)n5)ccc4n(-c4ccccc4)c3cc21.

What is the InChIKey of 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is YBSIJEQEMGKNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H68N8S2/c1-111(2)91-33-16-12-27-76(91)83-63-88-87-60-69(41-48-96(87)117(102(88)64-92(83)111)75-25-10-5-11-26-75)70-43-50-98-85(58-70)86-59-71(44-51-99(86)118(98)109-112-56-55-94(113-109)82-32-20-31-79-78-29-15-19-36-103(78)120-107(79)82)73-46-54-104-89(61-73)80-47-53-101-105(108(80)121-104)90-62-72(45-52-100(90)116(101)74-23-8-4-9-24-74)68-42-49-97-84(57-68)77-28-14-18-35-95(77)119(97)110-114-93-34-17-13-30-81(93)106(115-110)67-39-37-66(38-40-67)65-21-6-3-7-22-65/h3-64H,1-2H3.

What are the key properties of 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1577.95 g/mol, XLogP of 29.85, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 170096364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).