12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide

C46H29N3O2S — CID 146950556

About 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide

12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide (PubChem CID 146950556) has the molecular formula C46H29N3O2S and a molecular weight of 687.82 g/mol. Its IUPAC name is 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide.

Molecular Properties

• Compound Name: 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide
• PubChem CID: 146950556
• Molecular Formula: C46H29N3O2S
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.20
• IUPAC Name: 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide
• SMILES: O=S1(=O)c2ccccc2N(c2ccccc2)c2cc3c(cc21)-c1cccc2cccc(c12)N3c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C46H29N3O2S/c50-52(51)44-24-10-9-22-40(44)48(32-17-5-2-6-18-32)43-29-42-37(28-45(43)52)35-20-11-13-30-14-12-23-41(46(30)35)49(42)33-25-26-39-36(27-33)34-19-7-8-21-38(34)47(39)31-15-3-1-4-16-31/h1-29H
• InChIKey: AIQMSFRWVGBTGJ-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide?

The IUPAC name of 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide (CID 146950556) is 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide.

What is the SMILES notation for 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide?

The canonical SMILES for 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide is O=S1(=O)c2ccccc2N(c2ccccc2)c2cc3c(cc21)-c1cccc2cccc(c12)N3c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide?

The InChIKey is AIQMSFRWVGBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O2S/c50-52(51)44-24-10-9-22-40(44)48(32-17-5-2-6-18-32)43-29-42-37(28-45(43)52)35-20-11-13-30-14-12-23-41(46(30)35)49(42)33-25-26-39-36(27-33)34-19-7-8-21-38(34)47(39)31-15-3-1-4-16-31/h1-29H.

What are the key properties of 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide?

12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide has a molecular weight of 687.82 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-16-(9-phenylcarbazol-3-yl)-5λ6-thia-12,16-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(24),2,4(13),6,8,10,14,17,19,21(25),22-undecaene 5,5-dioxide is sourced from PubChem (CID 146950556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).