19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene

C39H22N4S2 — CID 118301202

IUPAC19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)sc3ccc4sc6ccccc6c4c35)n2)cc1
InChIInChI=1S/C39H22N4S2/c1-3-11-23(12-4-1)37-40-38(24-13-5-2-6-14-24)42-39(41-37)43-29-17-9-7-15-25(29)27-21-28-34(22-30(27)43)45-33-20-19-32-35(36(28)33)26-16-8-10-18-31(26)44-32/h1-22H
InChIKeyQJCHFDMDZPPAJX-UHFFFAOYSA-N
MW610.77 g/mol
LogP11.04
Rot. Bonds3

About 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene

19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene (PubChem CID 118301202) has the molecular formula C39H22N4S2 and a molecular weight of 610.77 g/mol. Its IUPAC name is 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
PubChem CID118301202
Molecular FormulaC39H22N4S2
Molecular Weight610.77 g/mol
Exact Mass610.13
IUPAC Name19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)sc3ccc4sc6ccccc6c4c35)n2)cc1
InChIInChI=1S/C39H22N4S2/c1-3-11-23(12-4-1)37-40-38(24-13-5-2-6-14-24)42-39(41-37)43-29-17-9-7-15-25(29)27-21-28-34(22-30(27)43)45-33-20-19-32-35(36(28)33)26-16-8-10-18-31(26)44-32/h1-22H
InChIKeyQJCHFDMDZPPAJX-UHFFFAOYSA-N
XLogP11.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene with MolForge

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Related Compounds

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,24-dithia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118301265
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
7-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 166563520
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 134224667
9-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050202
9-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155050277
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
CID 118507837
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
10-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 171730090
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-20,24-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(38),2(7),3,5,8(13),9,11,14,16,18,21(33),22,25,27,29,31,34,36-octadecaene
CID 139574731
9-[4-[3-(9-dibenzothiophen-1-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358003

Frequently Asked Questions

What is the IUPAC name of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
The IUPAC name of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene (CID 118301202) is 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene.
What is the SMILES notation for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
The canonical SMILES for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)sc3ccc4sc6ccccc6c4c35)n2)cc1.
What is the InChIKey of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
The InChIKey is QJCHFDMDZPPAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S2/c1-3-11-23(12-4-1)37-40-38(24-13-5-2-6-14-24)42-39(41-37)43-29-17-9-7-15-25(29)27-21-28-34(22-30(27)43)45-33-20-19-32-35(36(28)33)26-16-8-10-18-31(26)44-32/h1-22H.
What are the key properties of 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene?
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene has a molecular weight of 610.77 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 118301202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).