3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)

C123H76N6S3 — CID 158624388

About 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)

3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene) (PubChem CID 158624388) has the molecular formula C123H76N6S3 and a molecular weight of 1734.20 g/mol. Its IUPAC name is 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene).

Molecular Properties

• Compound Name: 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)
• PubChem CID: 158624388
• Molecular Formula: C123H76N6S3
• Molecular Weight: 1734.20 g/mol
• Exact Mass: 1732.53
• IUPAC Name: 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccc(-c5ccccc5)cc4c4cnc5c(ccc6c7ccccc7sc65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)c2)cc1
• InChI: InChI=1S/C45H28N2S.2C39H24N2S/c1-4-12-29(13-5-1)32-20-23-41-39(27-32)40-28-46-43-38(22-21-37-36-18-10-11-19-42(36)48-45(37)43)44(40)47(41)35-25-33(30-14-6-2-7-15-30)24-34(26-35)31-16-8-3-9-17-31;2*1-3-11-25(12-4-1)27-21-28(26-13-5-2-6-14-26)23-29(22-27)41-35-17-9-7-15-30(35)34-24-40-37-33(38(34)41)20-19-32-31-16-8-10-18-36(31)42-39(32)37/h1-28H;2*1-24H
• InChIKey: HYKGJRQZXZWEJH-UHFFFAOYSA-N
• XLogP: 34.77
• TPSA: 53.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1734.20
LogP ≤ 5	34.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)?

The IUPAC name of 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene) (CID 158624388) is 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene).

What is the SMILES notation for 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)?

The canonical SMILES for 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene) is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccc(-c5ccccc5)cc4c4cnc5c(ccc6c7ccccc7sc65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7sc65)c43)c2)cc1.

What is the InChIKey of 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)?

The InChIKey is HYKGJRQZXZWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S.2C39H24N2S/c1-4-12-29(13-5-1)32-20-23-41-39(27-32)40-28-46-43-38(22-21-37-36-18-10-11-19-42(36)48-45(37)43)44(40)47(41)35-25-33(30-14-6-2-7-15-30)24-34(26-35)31-16-8-3-9-17-31;2*1-3-11-25(12-4-1)27-21-28(26-13-5-2-6-14-26)23-29(22-27)41-35-17-9-7-15-30(35)34-24-40-37-33(38(34)41)20-19-32-31-16-8-10-18-36(31)42-39(32)37/h1-28H;2*1-24H.

What are the key properties of 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene)?

3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene) has a molecular weight of 1734.20 g/mol, XLogP of 34.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-diphenylphenyl)-7-phenyl-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4(9),5,7,10,12,14(22),16,18,20,23-undecaene;bis(3-(3,5-diphenylphenyl)-15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene) is sourced from PubChem (CID 158624388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).