20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

C31H18N6S — CID 138639339

IUPAC20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ncncc6sc5c43)n2)cc1
InChIInChI=1S/C31H18N6S/c1-3-9-19(10-4-1)29-34-30(20-11-5-2-6-12-20)36-31(35-29)37-24-14-8-7-13-21(24)22-15-16-23-26-25(17-32-18-33-26)38-28(23)27(22)37/h1-18H
InChIKeyLALHRTCCCKGAJE-UHFFFAOYSA-N
MW506.59 g/mol
LogP7.46
Rot. Bonds3

About 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 138639339) has the molecular formula C31H18N6S and a molecular weight of 506.59 g/mol. Its IUPAC name is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
PubChem CID138639339
Molecular FormulaC31H18N6S
Molecular Weight506.59 g/mol
Exact Mass506.13
IUPAC Name20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ncncc6sc5c43)n2)cc1
InChIInChI=1S/C31H18N6S/c1-3-9-19(10-4-1)29-34-30(20-11-5-2-6-12-20)36-31(35-29)37-24-14-8-7-13-21(24)22-15-16-23-26-25(17-32-18-33-26)38-28(23)27(22)37/h1-18H
InChIKeyLALHRTCCCKGAJE-UHFFFAOYSA-N
XLogP7.46
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-4,6,15-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-4,7,15-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-thia-5,7,15-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 159349435
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602430
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170407101
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 138640187
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-phenyl-21-thia-9,18,24,26-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640746
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245400
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-propan-2-yl-[1]benzothiolo[2,3-a]carbazole
CID 90180539
12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-18-(3-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701915
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,19-diphenyl-23-thia-3,18,20-triazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
CID 122524170

Frequently Asked Questions

What is the IUPAC name of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The IUPAC name of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (CID 138639339) is 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ncncc6sc5c43)n2)cc1.
What is the InChIKey of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The InChIKey is LALHRTCCCKGAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N6S/c1-3-9-19(10-4-1)29-34-30(20-11-5-2-6-12-20)36-31(35-29)37-24-14-8-7-13-21(24)22-15-16-23-26-25(17-32-18-33-26)38-28(23)27(22)37/h1-18H.
What are the key properties of 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 506.59 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 138639339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).