23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene

C47H26N2S2 — CID 121474760

About 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene

23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene (PubChem CID 121474760) has the molecular formula C47H26N2S2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene
• PubChem CID: 121474760
• Molecular Formula: C47H26N2S2
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.15
• IUPAC Name: 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene
• SMILES: c1cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)cc(-n2c3cc4c(cc3c3c5ccccc5sc32)sc2ccccc24)c1
• InChI: InChI=1S/C47H26N2S2/c1-3-17-32-29(14-1)30-15-2-4-18-33(30)45-43(32)34-19-5-8-21-38(34)48-46(45)27-12-11-13-28(24-27)49-39-25-36-31-16-6-9-22-40(31)50-42(36)26-37(39)44-35-20-7-10-23-41(35)51-47(44)49/h1-26H
• InChIKey: MMUARZLFWWYFPU-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 17.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?

The IUPAC name of 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene (CID 121474760) is 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene.

What is the SMILES notation for 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?

The canonical SMILES for 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene is c1cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)cc(-n2c3cc4c(cc3c3c5ccccc5sc32)sc2ccccc24)c1.

What is the InChIKey of 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?

The InChIKey is MMUARZLFWWYFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N2S2/c1-3-17-32-29(14-1)30-15-2-4-18-33(30)45-43(32)34-19-5-8-21-38(34)48-46(45)27-12-11-13-28(24-27)49-39-25-36-31-16-6-9-22-40(31)50-42(36)26-37(39)44-35-20-7-10-23-41(35)51-47(44)49/h1-26H.

What are the key properties of 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?

23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 682.87 g/mol, XLogP of 14.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,21-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 121474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).