7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C136H80N8S4 — CID 157090174

About 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 157090174) has the molecular formula C136H80N8S4 and a molecular weight of 1954.46 g/mol. Its IUPAC name is 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 157090174
• Molecular Formula: C136H80N8S4
• Molecular Weight: 1954.46 g/mol
• Exact Mass: 1952.54
• IUPAC Name: 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: c1cc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)cc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)c1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5ccccc45)cc3c2)cc1
• InChI: InChI=1S/C50H28N2S2.C46H27N3S.C40H25N3S/c1-3-18-33-31(16-1)43-35-20-5-9-24-39(35)51(47(43)49-45(33)37-22-7-11-26-41(37)53-49)29-14-13-15-30(28-29)52-40-25-10-6-21-36(40)44-32-17-2-4-19-34(32)46-38-23-8-12-27-42(38)54-50(46)48(44)52;1-2-12-28(13-3-1)30-24-22-29-23-25-31(27-32(29)26-30)43-35-16-6-9-19-38(35)47-46(48-43)49-39-20-10-7-17-36(39)41-33-14-4-5-15-34(33)42-37-18-8-11-21-40(37)50-45(42)44(41)49;1-3-11-26(12-4-1)34-24-35(42-40(41-34)28-13-5-2-6-14-28)27-19-21-29(22-20-27)43-36-17-9-7-15-30(36)32-23-33-31-16-8-10-18-38(31)44-39(33)25-37(32)43/h1-28H;1-27H;1-25H
• InChIKey: AEOMPWJLLBNQLK-UHFFFAOYSA-N
• XLogP: 38.60
• TPSA: 71.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.46
LogP ≤ 5	38.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 157090174) is 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1cc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)cc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)c1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5ccccc45)cc3c2)cc1.

What is the InChIKey of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The InChIKey is AEOMPWJLLBNQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2S2.C46H27N3S.C40H25N3S/c1-3-18-33-31(16-1)43-35-20-5-9-24-39(35)51(47(43)49-45(33)37-22-7-11-26-41(37)53-49)29-14-13-15-30(28-29)52-40-25-10-6-21-36(40)44-32-17-2-4-19-34(32)46-38-23-8-12-27-42(38)54-50(46)48(44)52;1-2-12-28(13-3-1)30-24-22-29-23-25-31(27-32(29)26-30)43-35-16-6-9-19-38(35)47-46(48-43)49-39-20-10-7-17-36(39)41-33-14-4-5-15-34(33)42-37-18-8-11-21-40(37)50-45(42)44(41)49;1-3-11-26(12-4-1)34-24-35(42-40(41-34)28-13-5-2-6-14-28)27-19-21-29(22-20-27)43-36-17-9-7-15-30(36)32-23-33-31-16-8-10-18-38(31)44-39(33)25-37(32)43/h1-28H;1-27H;1-25H.

What are the key properties of 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 1954.46 g/mol, XLogP of 38.60, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 157090174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).