22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene

C44H27NS — CID 122595485

About 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene

22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene (PubChem CID 122595485) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene.

Molecular Properties

• Compound Name: 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene
• PubChem CID: 122595485
• Molecular Formula: C44H27NS
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.19
• IUPAC Name: 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene
• SMILES: c1ccc(-c2cccc(-n3c4cc5c(cc4c4c6ccc(-c7ccccc7)cc6ccc43)sc3ccc4ccccc4c35)c2)cc1
• InChI: InChI=1S/C44H27NS/c1-3-10-28(11-4-1)31-15-9-16-34(25-31)45-39-22-19-33-24-32(29-12-5-2-6-13-29)18-21-36(33)43(39)37-27-42-38(26-40(37)45)44-35-17-8-7-14-30(35)20-23-41(44)46-42/h1-27H
• InChIKey: KFBMQEUSTDDLIA-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene?

The IUPAC name of 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene (CID 122595485) is 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene.

What is the SMILES notation for 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene?

The canonical SMILES for 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene is c1ccc(-c2cccc(-n3c4cc5c(cc4c4c6ccc(-c7ccccc7)cc6ccc43)sc3ccc4ccccc4c35)c2)cc1.

What is the InChIKey of 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene?

The InChIKey is KFBMQEUSTDDLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-3-10-28(11-4-1)31-15-9-16-34(25-31)45-39-22-19-33-24-32(29-12-5-2-6-13-29)18-21-36(33)43(39)37-27-42-38(26-40(37)45)44-35-17-8-7-14-30(35)20-23-41(44)46-42/h1-27H.

What are the key properties of 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene?

22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene has a molecular weight of 601.77 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenyl-28-(3-phenylphenyl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19(24),20,22,25-tridecaene is sourced from PubChem (CID 122595485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).