ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene

C71H45N9S2 — CID 142304810

About ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene

ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene (PubChem CID 142304810) has the molecular formula C71H45N9S2 and a molecular weight of 1088.34 g/mol. Its IUPAC name is ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene
• PubChem CID: 142304810
• Molecular Formula: C71H45N9S2
• Molecular Weight: 1088.34 g/mol
• Exact Mass: 1087.32
• IUPAC Name: ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene
• SMILES: CC.c1ccc(-c2nc(-n3c4cccnc4c4c5ccncc5c5c6ccccc6sc5c43)c3ccccc3n2)cc1.c1ccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C35H20N4S.C34H19N5S.C2H6/c1-2-10-21(11-3-1)32-24-14-6-8-16-27(24)37-35(38-32)39-28-18-19-36-20-26(28)30-22-12-4-5-13-23(22)31-25-15-7-9-17-29(25)40-34(31)33(30)39;1-2-9-20(10-3-1)33-37-25-13-6-4-11-22(25)34(38-33)39-26-14-8-17-36-30(26)29-21-16-18-35-19-24(21)28-23-12-5-7-15-27(23)40-32(28)31(29)39;1-2/h1-20H;1-19H;1-2H3
• InChIKey: GOASWNQNTQGWNI-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 100.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.34
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

The IUPAC name of ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene (CID 142304810) is ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene.

What is the SMILES notation for ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

The canonical SMILES for ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene is CC.c1ccc(-c2nc(-n3c4cccnc4c4c5ccncc5c5c6ccccc6sc5c43)c3ccccc3n2)cc1.c1ccc(-c2nc(-n3c4ccncc4c4c5ccccc5c5c6ccccc6sc5c43)nc3ccccc23)cc1.

What is the InChIKey of ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

The InChIKey is GOASWNQNTQGWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4S.C34H19N5S.C2H6/c1-2-10-21(11-3-1)32-24-14-6-8-16-27(24)37-35(38-32)39-28-18-19-36-20-26(28)30-22-12-4-5-13-23(22)31-25-15-7-9-17-29(25)40-34(31)33(30)39;1-2-9-20(10-3-1)33-37-25-13-6-4-11-22(25)34(38-33)39-26-14-8-17-36-30(26)29-21-16-18-35-19-24(21)28-23-12-5-7-15-27(23)40-32(28)31(29)39;1-2/h1-20H;1-19H;1-2H3.

What are the key properties of ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene?

ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene has a molecular weight of 1088.34 g/mol, XLogP of 19.04, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 142304810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).