14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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

C46H28N4S — CID 155631689

About 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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

14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 155631689) has the molecular formula C46H28N4S and a molecular weight of 669.83 g/mol. Its IUPAC name is 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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: 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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: 155631689
• Molecular Formula: C46H28N4S
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.21
• IUPAC Name: 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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]c1ccc2c(c1)c1c(c3sc4ccccc4c32)N(c2nc(-c3ccccc3)c3ccccc3n2)N(c2ccccc2)c2ccc3ccccc3c2-1
• InChI: InChI=1S/C46H28N4S/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)50-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-38(41)49(50)31-18-5-2-6-19-31/h1-28H/i10D
• InChIKey: HMLYZVSYIIHIJE-MMIHMFRQSA-N
• XLogP: 12.84
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 155631689) is 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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]c1ccc2c(c1)c1c(c3sc4ccccc4c32)N(c2nc(-c3ccccc3)c3ccccc3n2)N(c2ccccc2)c2ccc3ccccc3c2-1.

What is the InChIKey of 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 HMLYZVSYIIHIJE-MMIHMFRQSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-16-30(17-4-1)43-35-23-11-13-25-37(35)47-46(48-43)50-44-42(34-22-10-9-21-33(34)40-36-24-12-14-26-39(36)51-45(40)44)41-32-20-8-7-15-29(32)27-28-38(41)49(50)31-18-5-2-6-19-31/h1-28H/i10D.

What are the key properties of 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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?

14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 669.83 g/mol, XLogP of 12.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[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 155631689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).