25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C44H26N4S — CID 145067398

IUPAC25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6sc7ccccc7c6c45)cc3)n2)cc1
InChIInChI=1S/C44H26N4S/c1-3-13-28(14-4-1)42-46-43(29-15-5-2-6-16-29)48-44(47-42)30-25-23-27(24-26-30)40-39-37(33-19-9-11-21-35(33)45-40)31-17-7-8-18-32(31)41-38(39)34-20-10-12-22-36(34)49-41/h1-26H
InChIKeyJSPSPPJDTTYPOR-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.76
Rot. Bonds4

About 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 145067398) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID145067398
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6sc7ccccc7c6c45)cc3)n2)cc1
InChIInChI=1S/C44H26N4S/c1-3-13-28(14-4-1)42-46-43(29-15-5-2-6-16-29)48-44(47-42)30-25-23-27(24-26-30)40-39-37(33-19-9-11-21-35(33)45-40)31-17-7-8-18-32(31)41-38(39)34-20-10-12-22-36(34)49-41/h1-26H
InChIKeyJSPSPPJDTTYPOR-UHFFFAOYSA-N
XLogP11.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

25-(2,4-diphenylpyrimidin-5-yl)-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145067316
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 146687095
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 148616685
14-phenyl-11-(2-phenylquinazolin-4-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513271
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123355
11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513367
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 162703329

Frequently Asked Questions

What is the IUPAC name of 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 145067398) is 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6sc7ccccc7c6c45)cc3)n2)cc1.
What is the InChIKey of 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is JSPSPPJDTTYPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-3-13-28(14-4-1)42-46-43(29-15-5-2-6-16-29)48-44(47-42)30-25-23-27(24-26-30)40-39-37(33-19-9-11-21-35(33)45-40)31-17-7-8-18-32(31)41-38(39)34-20-10-12-22-36(34)49-41/h1-26H.
What are the key properties of 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 642.79 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 145067398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).