21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C35H20N2S2 — CID 138640606

About 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 138640606) has the molecular formula C35H20N2S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 138640606
• Molecular Formula: C35H20N2S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.11
• IUPAC Name: 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5c6cccnc6sc5c5c6ccccc6sc5c43)cc2)cc1
• InChI: InChI=1S/C35H20N2S2/c1-2-9-21(10-3-1)22-16-18-23(19-17-22)37-27-14-6-4-11-24(27)29-30-26-13-8-20-36-35(26)39-33(30)31-25-12-5-7-15-28(25)38-34(31)32(29)37/h1-20H
• InChIKey: PWIIQADHGXLDTB-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 17.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 138640606) is 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5c6cccnc6sc5c5c6ccccc6sc5c43)cc2)cc1.

What is the InChIKey of 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is PWIIQADHGXLDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2S2/c1-2-9-21(10-3-1)22-16-18-23(19-17-22)37-27-14-6-4-11-24(27)29-30-26-13-8-20-36-35(26)39-33(30)31-25-12-5-7-15-28(25)38-34(31)32(29)37/h1-20H.

What are the key properties of 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 532.69 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 138640606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).