26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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

C40H23N3S2 — CID 155631756

About 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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

26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 155631756) has the molecular formula C40H23N3S2 and a molecular weight of 610.79 g/mol. Its IUPAC name is 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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: 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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: 155631756
• Molecular Formula: C40H23N3S2
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.14
• IUPAC Name: 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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]c1cc2ccccc2c2c1SN(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2c1sc1ccccc12
• InChI: InChI=1S/C40H23N3S2/c1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-38-36(35-26-15-5-4-12-24(26)22-23-33(35)45-43)28-17-7-6-16-27(28)34-30-19-9-11-21-32(30)44-39(34)38/h1-23H/i23D
• InChIKey: MHSWXNMEPGZHES-WBQFYUNPSA-N
• XLogP: 11.80
• TPSA: 29.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 155631756) is 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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]c1cc2ccccc2c2c1SN(c1nc(-c3ccccc3)c3ccccc3n1)c1c-2c2ccccc2c2c1sc1ccccc12.

What is the InChIKey of 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 MHSWXNMEPGZHES-WBQFYUNPSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-38-36(35-26-15-5-4-12-24(26)22-23-33(35)45-43)28-17-7-6-16-27(28)34-30-19-9-11-21-32(30)44-39(34)38/h1-23H/i23D.

What are the key properties of 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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?

26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 610.79 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-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 155631756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).