5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile

C47H27N7S — CID 154934131

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)Sc1ccccc1N3c1ccccc1
InChIInChI=1S/C47H27N7S/c48-28-33-24-32(47-51-45(30-14-4-1-5-15-30)50-46(52-47)31-16-6-2-7-17-31)25-34(29-49)44(33)54-38-21-11-10-20-36(38)37-26-41-43(27-40(37)54)55-42-23-13-12-22-39(42)53(41)35-18-8-3-9-19-35/h1-27H
InChIKeyCUHFXASIZPFTEA-UHFFFAOYSA-N
MW721.85 g/mol
LogP11.65
Rot. Bonds5

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile (PubChem CID 154934131) has the molecular formula C47H27N7S and a molecular weight of 721.85 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile
PubChem CID154934131
Molecular FormulaC47H27N7S
Molecular Weight721.85 g/mol
Exact Mass721.20
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)Sc1ccccc1N3c1ccccc1
InChIInChI=1S/C47H27N7S/c48-28-33-24-32(47-51-45(30-14-4-1-5-15-30)50-46(52-47)31-16-6-2-7-17-31)25-34(29-49)44(33)54-38-21-11-10-20-36(38)37-26-41-43(27-40(37)54)55-42-23-13-12-22-39(42)53(41)35-18-8-3-9-19-35/h1-27H
InChIKeyCUHFXASIZPFTEA-UHFFFAOYSA-N
XLogP11.65
TPSA94.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.85
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10,21-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;25-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4-dimethyl-11-phenyl-11,25-diazahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 162146233
5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
CID 147984764
10-[2,6-di(carbazol-9-yl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenothiazine
CID 135131126
5-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
CID 140903236
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-diphenyl-26-(3-phenylphenyl)-2,12,16,26-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
CID 145243640
2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 137369294
10-phenyl-3-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]phenothiazine
CID 134476436
10-(2,6-diphenylpyrimidin-4-yl)-10'-phenylspiro[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-21,9'-acridine];10-(4,6-diphenylpyrimidin-2-yl)-10'-phenylspiro[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-21,9'-acridine];10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10'-phenylspiro[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-21,9'-acridine]
CID 158884202
2-[3-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 155763395
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazahexacyclo[13.11.0.02,7.08,13.017,25.019,24]hexacosa-1(15),2,4,6,8,10,12,16,19,21,23,25-dodecaene
CID 118216134
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 122660087
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66804869

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile (CID 154934131) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)Sc1ccccc1N3c1ccccc1.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile?
The InChIKey is CUHFXASIZPFTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7S/c48-28-33-24-32(47-51-45(30-14-4-1-5-15-30)50-46(52-47)31-16-6-2-7-17-31)25-34(29-49)44(33)54-38-21-11-10-20-36(38)37-26-41-43(27-40(37)54)55-42-23-13-12-22-39(42)53(41)35-18-8-3-9-19-35/h1-27H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile has a molecular weight of 721.85 g/mol, XLogP of 11.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 154934131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).