21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C40H21N3S2 — CID 138640639

About 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 138640639) has the molecular formula C40H21N3S2 and a molecular weight of 607.76 g/mol. Its IUPAC name is 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 138640639
• Molecular Formula: C40H21N3S2
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.12
• IUPAC Name: 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1ccc2c(c1)sc1c2c2sc3cncnc3c2c2c3ccccc3n(-c3ccc4c5ccccc5c5ccccc5c4c3)c12
• InChI: InChI=1S/C40H21N3S2/c1-2-11-25-23(9-1)24-10-3-4-12-26(24)30-19-22(17-18-27(25)30)43-31-15-7-5-13-28(31)34-36-37-33(20-41-21-42-37)45-39(36)35-29-14-6-8-16-32(29)44-40(35)38(34)43/h1-21H
• InChIKey: DANGVZHZCRAVCS-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 138640639) is 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc2c(c1)sc1c2c2sc3cncnc3c2c2c3ccccc3n(-c3ccc4c5ccccc5c5ccccc5c4c3)c12.

What is the InChIKey of 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is DANGVZHZCRAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3S2/c1-2-11-25-23(9-1)24-10-3-4-12-26(24)30-19-22(17-18-27(25)30)43-31-15-7-5-13-28(31)34-36-37-33(20-41-21-42-37)45-39(36)35-29-14-6-8-16-32(29)44-40(35)38(34)43/h1-21H.

What are the key properties of 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 607.76 g/mol, XLogP of 11.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 138640639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).