28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C162H96N12S4 — CID 158191493

About 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 158191493) has the molecular formula C162H96N12S4 and a molecular weight of 2340.91 g/mol. Its IUPAC name is 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 158191493
• Molecular Formula: C162H96N12S4
• Molecular Weight: 2340.91 g/mol
• Exact Mass: 2338.69
• IUPAC Name: 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: Cc1ccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc2c1.Cc1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12.[2H]c1ccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc2c1.[2H]c1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12
• InChI: InChI=1S/2C41H25N3S.2C40H23N3S/c1-24-12-11-20-31-37(24)42-41(43-38(31)26-14-3-2-4-15-26)44-32-23-22-25-13-5-6-16-27(25)35(32)36-29-18-8-7-17-28(29)34-30-19-9-10-21-33(30)45-40(34)39(36)44;1-24-19-21-30-32(23-24)42-41(43-38(30)26-12-3-2-4-13-26)44-33-22-20-25-11-5-6-14-27(25)36(33)37-29-16-8-7-15-28(29)35-31-17-9-10-18-34(31)45-40(35)39(37)44;2*1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-32-23-22-24-12-4-5-15-26(24)35(32)36-28-17-7-6-16-27(28)34-30-19-9-11-21-33(30)44-39(34)38(36)43/h2*2-23H,1H3;2*1-23H/i;;20D;10D
• InChIKey: FZUSBXRSDBIXMZ-VFJQIUROSA-N
• XLogP: 44.89
• TPSA: 122.84 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.91
LogP ≤ 5	44.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 158191493) is 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is Cc1ccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc2c1.Cc1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12.[2H]c1ccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc2c1.[2H]c1cccc2c(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc12.

What is the InChIKey of 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is FZUSBXRSDBIXMZ-VFJQIUROSA-N. The full InChI is InChI=1S/2C41H25N3S.2C40H23N3S/c1-24-12-11-20-31-37(24)42-41(43-38(31)26-14-3-2-4-15-26)44-32-23-22-25-13-5-6-16-27(25)35(32)36-29-18-8-7-17-28(29)34-30-19-9-10-21-33(30)45-40(34)39(36)44;1-24-19-21-30-32(23-24)42-41(43-38(30)26-12-3-2-4-13-26)44-33-22-20-25-11-5-6-14-27(25)36(33)37-29-16-8-7-15-28(29)35-31-17-9-10-18-34(31)45-40(35)39(37)44;2*1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-32-23-22-24-12-4-5-15-26(24)35(32)36-28-17-7-6-16-27(28)34-30-19-9-11-21-33(30)44-39(34)38(36)43/h2*2-23H,1H3;2*1-23H/i;;20D;10D.

What are the key properties of 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2340.91 g/mol, XLogP of 44.89, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(7-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-deuterio-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(7-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(8-methyl-4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 158191493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).