11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C45H34N4S — CID 176784027

IUPAC11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1cc(C)c(N2CN(c3cccc(-n4c5ccccc5c5c6c(sc7ccccc76)c(-c6ccccn6)cc54)c3)c3ccccc32)c(C)c1
InChIInChI=1S/C45H34N4S/c1-28-23-29(2)44(30(3)24-28)48-27-47(38-19-7-8-20-39(38)48)31-13-12-14-32(25-31)49-37-18-6-4-15-33(37)42-40(49)26-35(36-17-10-11-22-46-36)45-43(42)34-16-5-9-21-41(34)50-45/h4-26H,27H2,1-3H3
InChIKeyRYZKRHKKNKSZMA-UHFFFAOYSA-N
MW662.86 g/mol
LogP12.39
Rot. Bonds4

About 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 176784027) has the molecular formula C45H34N4S and a molecular weight of 662.86 g/mol. Its IUPAC name is 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID176784027
Molecular FormulaC45H34N4S
Molecular Weight662.86 g/mol
Exact Mass662.25
IUPAC Name11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1cc(C)c(N2CN(c3cccc(-n4c5ccccc5c5c6c(sc7ccccc76)c(-c6ccccn6)cc54)c3)c3ccccc32)c(C)c1
InChIInChI=1S/C45H34N4S/c1-28-23-29(2)44(30(3)24-28)48-27-47(38-19-7-8-20-39(38)48)31-13-12-14-32(25-31)49-37-18-6-4-15-33(37)42-40(49)26-35(36-17-10-11-22-46-36)45-43(42)34-16-5-9-21-41(34)50-45/h4-26H,27H2,1-3H3
InChIKeyRYZKRHKKNKSZMA-UHFFFAOYSA-N
XLogP12.39
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

27-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]-25-thia-3,10,12-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(28),2,4,6,8,11(16),12,14,17,19,21,23,26-tridecaene
CID 176782376
9-pyridin-2-yl-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 140958316
9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 176782198
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107
3-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methyl-[1]benzothiolo[3,2-c]carbazole
CID 176642136
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
9,14-bis(3-pyridin-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118504672
9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole
CID 176782135
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
diphenyl-(5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazol-7-yl)-(3-pyridin-2-ylphenyl)silane
CID 140955484
9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134488194
9-(3-carbazol-9-ylphenyl)-3-pyridin-2-ylpyrido[3,4-b]indole
CID 139574913

Frequently Asked Questions

What is the IUPAC name of 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 176784027) is 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1cc(C)c(N2CN(c3cccc(-n4c5ccccc5c5c6c(sc7ccccc76)c(-c6ccccn6)cc54)c3)c3ccccc32)c(C)c1.
What is the InChIKey of 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is RYZKRHKKNKSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4S/c1-28-23-29(2)44(30(3)24-28)48-27-47(38-19-7-8-20-39(38)48)31-13-12-14-32(25-31)49-37-18-6-4-15-33(37)42-40(49)26-35(36-17-10-11-22-46-36)45-43(42)34-16-5-9-21-41(34)50-45/h4-26H,27H2,1-3H3.
What are the key properties of 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 662.86 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-2-yl-14-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 176784027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).