23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene

C46H29N5S — CID 90267226

IUPAC23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4cc5ccn(-c6ccccc6)c5cc4c4cc5sc6ccccc6c5cc43)cc2)cc1
InChIInChI=1S/C46H29N5S/c1-4-12-30(13-5-1)45-47-48-46(31-14-6-2-7-15-31)51(45)35-22-20-34(21-23-35)50-41-26-32-24-25-49(33-16-8-3-9-17-33)40(32)27-37(41)38-29-44-39(28-42(38)50)36-18-10-11-19-43(36)52-44/h1-29H
InChIKeyGLUVZRMMYGBHLW-UHFFFAOYSA-N
MW683.84 g/mol
LogP12.01
Rot. Bonds5

About 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene

23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene (PubChem CID 90267226) has the molecular formula C46H29N5S and a molecular weight of 683.84 g/mol. Its IUPAC name is 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene.

Molecular Properties

Compound Name23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene
PubChem CID90267226
Molecular FormulaC46H29N5S
Molecular Weight683.84 g/mol
Exact Mass683.21
IUPAC Name23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4cc5ccn(-c6ccccc6)c5cc4c4cc5sc6ccccc6c5cc43)cc2)cc1
InChIInChI=1S/C46H29N5S/c1-4-12-30(13-5-1)45-47-48-46(31-14-6-2-7-15-31)51(45)35-22-20-34(21-23-35)50-41-26-32-24-25-49(33-16-8-3-9-17-33)40(32)27-37(41)38-29-44-39(28-42(38)50)36-18-10-11-19-43(36)52-44/h1-29H
InChIKeyGLUVZRMMYGBHLW-UHFFFAOYSA-N
XLogP12.01
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene?
The IUPAC name of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene (CID 90267226) is 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene.
What is the SMILES notation for 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene?
The canonical SMILES for 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4cc5ccn(-c6ccccc6)c5cc4c4cc5sc6ccccc6c5cc43)cc2)cc1.
What is the InChIKey of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene?
The InChIKey is GLUVZRMMYGBHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5S/c1-4-12-30(13-5-1)45-47-48-46(31-14-6-2-7-15-31)51(45)35-22-20-34(21-23-35)50-41-26-32-24-25-49(33-16-8-3-9-17-33)40(32)27-37(41)38-29-44-39(28-42(38)50)36-18-10-11-19-43(36)52-44/h1-29H.
What are the key properties of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene?
23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene has a molecular weight of 683.84 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene is sourced from PubChem (CID 90267226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).