7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C123H81N9S2 — CID 159415052

About 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 159415052) has the molecular formula C123H81N9S2 and a molecular weight of 1749.20 g/mol. Its IUPAC name is 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 159415052
• Molecular Formula: C123H81N9S2
• Molecular Weight: 1749.20 g/mol
• Exact Mass: 1747.61
• IUPAC Name: 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)n4)c3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3cc5c6ccccc6n(-c6ccccc6)c5cc34)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)cc2)cc1
• InChI: InChI=1S/C43H31N3.2C40H25N3S/c1-43(2)37-14-8-6-12-33(37)35-26-36-34-13-7-9-15-40(34)46(41(36)27-38(35)43)42-44-25-24-39(45-42)32-22-20-31(21-23-32)30-18-16-29(17-19-30)28-10-4-3-5-11-28;1-4-13-26(14-5-1)34-25-35(27-15-6-2-7-16-27)42-40(41-34)31-21-12-20-30-33-23-37-32(24-38(33)44-39(30)31)29-19-10-11-22-36(29)43(37)28-17-8-3-9-18-28;1-3-11-26(12-4-1)27-19-21-29(22-20-27)34-25-33(28-13-5-2-6-14-28)41-40(42-34)43-35-17-9-7-16-32(35)38-36(43)24-23-31-30-15-8-10-18-37(30)44-39(31)38/h3-27H,1-2H3;2*1-25H
• InChIKey: LPBCBVWVPQNIRS-UHFFFAOYSA-N
• XLogP: 32.77
• TPSA: 92.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.20
LogP ≤ 5	32.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 159415052) is 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)n4)c3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3sc3cc5c6ccccc6n(-c6ccccc6)c5cc34)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)cc2)cc1.

What is the InChIKey of 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is LPBCBVWVPQNIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3.2C40H25N3S/c1-43(2)37-14-8-6-12-33(37)35-26-36-34-13-7-9-15-40(34)46(41(36)27-38(35)43)42-44-25-24-39(45-42)32-22-20-31(21-23-32)30-18-16-29(17-19-30)28-10-4-3-5-11-28;1-4-13-26(14-5-1)34-25-35(27-15-6-2-7-16-27)42-40(41-34)31-21-12-20-30-33-23-37-32(24-38(33)44-39(30)31)29-19-10-11-22-36(29)43(37)28-17-8-3-9-18-28;1-3-11-26(12-4-1)27-19-21-29(22-20-27)34-25-33(28-13-5-2-6-14-28)41-40(42-34)43-35-17-9-7-16-32(35)38-36(43)24-23-31-30-15-8-10-18-37(30)44-39(31)38/h3-27H,1-2H3;2*1-25H.

What are the key properties of 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1749.20 g/mol, XLogP of 32.77, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-[4-[4-(4-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;4-(4,6-diphenylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-b]carbazole;5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 159415052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).