5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene

C54H33N3S3 — CID 58613017

IUPAC5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene
SMILESc1ccc(-c2cc3c(s2)c2c(c4c5sc(-c6ccccc6)cc5n(-c5ccccc5)c4c4c5sc(-c6ccccc6)cc5n(-c5ccccc5)c24)n3-c2ccccc2)cc1
InChIInChI=1S/C54H33N3S3/c1-7-19-34(20-8-1)43-31-40-52(58-43)46-49(55(40)37-25-13-4-14-26-37)47-51(57(39-29-17-6-18-30-39)42-33-45(59-53(42)47)36-23-11-3-12-24-36)48-50(46)56(38-27-15-5-16-28-38)41-32-44(60-54(41)48)35-21-9-2-10-22-35/h1-33H
InChIKeySWCYYVXVNYRCNI-UHFFFAOYSA-N
MW820.08 g/mol
LogP16.16
Rot. Bonds6

About 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene

5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene (PubChem CID 58613017) has the molecular formula C54H33N3S3 and a molecular weight of 820.08 g/mol. Its IUPAC name is 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene.

Molecular Properties

Compound Name5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene
PubChem CID58613017
Molecular FormulaC54H33N3S3
Molecular Weight820.08 g/mol
Exact Mass819.18
IUPAC Name5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene
SMILESc1ccc(-c2cc3c(s2)c2c(c4c5sc(-c6ccccc6)cc5n(-c5ccccc5)c4c4c5sc(-c6ccccc6)cc5n(-c5ccccc5)c24)n3-c2ccccc2)cc1
InChIInChI=1S/C54H33N3S3/c1-7-19-34(20-8-1)43-31-40-52(58-43)46-49(55(40)37-25-13-4-14-26-37)47-51(57(39-29-17-6-18-30-39)42-33-45(59-53(42)47)36-23-11-3-12-24-36)48-50(46)56(38-27-15-5-16-28-38)41-32-44(60-54(41)48)35-21-9-2-10-22-35/h1-33H
InChIKeySWCYYVXVNYRCNI-UHFFFAOYSA-N
XLogP16.16
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.08
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene?
The IUPAC name of 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene (CID 58613017) is 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene.
What is the SMILES notation for 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene?
The canonical SMILES for 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene is c1ccc(-c2cc3c(s2)c2c(c4c5sc(-c6ccccc6)cc5n(-c5ccccc5)c4c4c5sc(-c6ccccc6)cc5n(-c5ccccc5)c24)n3-c2ccccc2)cc1.
What is the InChIKey of 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene?
The InChIKey is SWCYYVXVNYRCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S3/c1-7-19-34(20-8-1)43-31-40-52(58-43)46-49(55(40)37-25-13-4-14-26-37)47-51(57(39-29-17-6-18-30-39)42-33-45(59-53(42)47)36-23-11-3-12-24-36)48-50(46)56(38-27-15-5-16-28-38)41-32-44(60-54(41)48)35-21-9-2-10-22-35/h1-33H.
What are the key properties of 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene?
5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene has a molecular weight of 820.08 g/mol, XLogP of 16.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,13,16,21,24-hexakis-phenyl-4,12,20-trithia-8,16,24-triazaheptacyclo[16.6.0.02,9.03,7.010,17.011,15.019,23]tetracosa-1,3(7),5,9,11(15),13,17,19(23),21-nonaene is sourced from PubChem (CID 58613017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).