3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C40H28N4S — CID 164837110

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2Sc2c1c1ccccc1c1c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C40H28N4S/c1-40(2)30-22-12-14-24-32(30)45-36-34(40)28-20-10-9-19-27(28)33-29-21-11-13-23-31(29)44(35(33)36)39-42-37(25-15-5-3-6-16-25)41-38(43-39)26-17-7-4-8-18-26/h3-24H,1-2H3
InChIKeyREUBRARVNCFZMG-UHFFFAOYSA-N
MW596.76 g/mol
LogP10.25
Rot. Bonds3

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837110) has the molecular formula C40H28N4S and a molecular weight of 596.76 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
PubChem CID164837110
Molecular FormulaC40H28N4S
Molecular Weight596.76 g/mol
Exact Mass596.20
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2Sc2c1c1ccccc1c1c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C40H28N4S/c1-40(2)30-22-12-14-24-32(30)45-36-34(40)28-20-10-9-19-27(28)33-29-21-11-13-23-31(29)44(35(33)36)39-42-37(25-15-5-3-6-16-25)41-38(43-39)26-17-7-4-8-18-26/h3-24H,1-2H3
InChIKeyREUBRARVNCFZMG-UHFFFAOYSA-N
XLogP10.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene
CID 135273811
24,24-dimethyl-3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 146741205
18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837259
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[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 118635822
12,12-dimethyl-11-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 163675425
24,24-dimethyl-3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593145
5-(9,9-dimethylfluoren-4-yl)-10-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-b]indole
CID 129174065
21-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627096
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethylcyclopenta[c]carbazole
CID 121322463
21,21-dimethyl-10-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 142355908
10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351698
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 58142333

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837110) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2Sc2c1c1ccccc1c1c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The InChIKey is REUBRARVNCFZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4S/c1-40(2)30-22-12-14-24-32(30)45-36-34(40)28-20-10-9-19-27(28)33-29-21-11-13-23-31(29)44(35(33)36)39-42-37(25-15-5-3-6-16-25)41-38(43-39)26-17-7-4-8-18-26/h3-24H,1-2H3.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 596.76 g/mol, XLogP of 10.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).