5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene

C40H23N5S2 — CID 170193811

IUPAC5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4c5ccc5c4sc4nc6ccccc6n45)cc3)n2)cc1
InChIInChI=1S/C40H23N5S2/c1-3-10-25(11-4-1)37-42-38(26-12-5-2-6-13-26)44-39(43-37)27-20-18-24(19-21-27)28-14-9-15-29-30-22-23-33-36(35(30)46-34(28)29)47-40-41-31-16-7-8-17-32(31)45(33)40/h1-23H
InChIKeyYSBDNAKLBXZVQW-UHFFFAOYSA-N
MW637.79 g/mol
LogP10.92
Rot. Bonds4

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene (PubChem CID 170193811) has the molecular formula C40H23N5S2 and a molecular weight of 637.79 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene.

Molecular Properties

Compound Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
PubChem CID170193811
Molecular FormulaC40H23N5S2
Molecular Weight637.79 g/mol
Exact Mass637.14
IUPAC Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4c5ccc5c4sc4nc6ccccc6n45)cc3)n2)cc1
InChIInChI=1S/C40H23N5S2/c1-3-10-25(11-4-1)37-42-38(26-12-5-2-6-13-26)44-39(43-37)27-20-18-24(19-21-27)28-14-9-15-29-30-22-23-33-36(35(30)46-34(28)29)47-40-41-31-16-7-8-17-32(31)45(33)40/h1-23H
InChIKeyYSBDNAKLBXZVQW-UHFFFAOYSA-N
XLogP10.92
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene with MolForge

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Related Compounds

4-[4-(3-phenylquinoxalin-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 170193584
9-[4-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 169307270
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122471136
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(6-phenyldibenzothiophen-4-yl)carbazole
CID 126580282
5-(6-phenyldibenzothiophen-4-yl)-2-[5-(6-phenyldibenzothiophen-4-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140948123
2,4-bis(4-phenylphenyl)-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-1,3,5-triazine
CID 139447186
9-phenyl-3-[4-phenyl-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 164736771
5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 164962109
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene (CID 170193811) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene.
What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4c5ccc5c4sc4nc6ccccc6n45)cc3)n2)cc1.
What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
The InChIKey is YSBDNAKLBXZVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N5S2/c1-3-10-25(11-4-1)37-42-38(26-12-5-2-6-13-26)44-39(43-37)27-20-18-24(19-21-27)28-14-9-15-29-30-22-23-33-36(35(30)46-34(28)29)47-40-41-31-16-7-8-17-32(31)45(33)40/h1-23H.
What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene?
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene has a molecular weight of 637.79 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,23-dithia-14,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene is sourced from PubChem (CID 170193811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).