15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C33H22N4O2S — CID 122486289

About 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486289) has the molecular formula C33H22N4O2S and a molecular weight of 538.63 g/mol. Its IUPAC name is 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 122486289
• Molecular Formula: C33H22N4O2S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.15
• IUPAC Name: 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: Cc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)cc1S3(=O)=O
• InChI: InChI=1S/C33H22N4O2S/c1-21-34-27-11-7-13-30-32(27)36(21)29-19-18-24(20-31(29)40(30,38)39)22-14-16-23(17-15-22)33-35-26-10-5-6-12-28(26)37(33)25-8-3-2-4-9-25/h2-20H,1H3
• InChIKey: QKZXERHFMQNITE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 69.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486289) is 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is Cc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)cc1S3(=O)=O.

What is the InChIKey of 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is QKZXERHFMQNITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O2S/c1-21-34-27-11-7-13-30-32(27)36(21)29-19-18-24(20-31(29)40(30,38)39)22-14-16-23(17-15-22)33-35-26-10-5-6-12-28(26)37(33)25-8-3-2-4-9-25/h2-20H,1H3.

What are the key properties of 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 538.63 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).