12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C43H29N3S — CID 155631752

About 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 155631752) has the molecular formula C43H29N3S and a molecular weight of 620.80 g/mol. Its IUPAC name is 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 155631752
• Molecular Formula: C43H29N3S
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.21
• IUPAC Name: 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: [2H]c1cccc2c3c(c4sc5ccccc5c4c12)N(c1nc(-c2ccccc2)c2ccccc2n1)C(C)(C)c1ccc2ccccc2c1-3
• InChI: InChI=1S/C43H29N3S/c1-43(2)33-25-24-26-14-6-7-17-28(26)37(33)38-30-19-9-8-18-29(30)36-32-21-11-13-23-35(32)47-41(36)40(38)46(43)42-44-34-22-12-10-20-31(34)39(45-42)27-15-4-3-5-16-27/h3-25H,1-2H3/i18D
• InChIKey: GOEKMJYUOXMPDR-VAAKKRCDSA-N
• XLogP: 12.02
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 155631752) is 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is [2H]c1cccc2c3c(c4sc5ccccc5c4c12)N(c1nc(-c2ccccc2)c2ccccc2n1)C(C)(C)c1ccc2ccccc2c1-3.

What is the InChIKey of 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is GOEKMJYUOXMPDR-VAAKKRCDSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)33-25-24-26-14-6-7-17-28(26)37(33)38-30-19-9-8-18-29(30)36-32-21-11-13-23-35(32)47-41(36)40(38)46(43)42-44-34-22-12-10-20-31(34)39(45-42)27-15-4-3-5-16-27/h3-25H,1-2H3/i18D.

What are the key properties of 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 620.80 g/mol, XLogP of 12.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 155631752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).