[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane

C49H34N4SSi — CID 140952185

IUPAC[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane
SMILESCn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccc6sc7ccccc7c6c5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C49H34N4SSi/c1-52-42-26-10-9-25-41(42)51-48(52)33-15-12-21-37(31-33)55(35-17-4-2-5-18-35,36-19-6-3-7-20-36)38-22-13-16-34(32-38)53-43-28-29-45-47(39-23-8-11-27-44(39)54-45)46(43)40-24-14-30-50-49(40)53/h2-32H,1H3
InChIKeyNLHNFKYWGWVZIQ-UHFFFAOYSA-N
MW738.99 g/mol
LogP9.48
Rot. Bonds6

About [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane

[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane (PubChem CID 140952185) has the molecular formula C49H34N4SSi and a molecular weight of 738.99 g/mol. Its IUPAC name is [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane.

Molecular Properties

Compound Name[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane
PubChem CID140952185
Molecular FormulaC49H34N4SSi
Molecular Weight738.99 g/mol
Exact Mass738.23
IUPAC Name[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane
SMILESCn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccc6sc7ccccc7c6c5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C49H34N4SSi/c1-52-42-26-10-9-25-41(42)51-48(52)33-15-12-21-37(31-33)55(35-17-4-2-5-18-35,36-19-6-3-7-20-36)38-22-13-16-34(32-38)53-43-28-29-45-47(39-23-8-11-27-44(39)54-45)46(43)40-24-14-30-50-49(40)53/h2-32H,1H3
InChIKeyNLHNFKYWGWVZIQ-UHFFFAOYSA-N
XLogP9.48
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.99
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane with MolForge

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Related Compounds

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140955746
[3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140953984
[3-(14,14-dimethyl-21-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140955813
[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane
CID 140953469
imidazo[1,2-f]phenanthridin-11-yl-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane
CID 140955944
triphenyl-[3-[3-[3-(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-nonaen-14-yl)carbazol-9-yl]carbazol-9-yl]phenyl]silane
CID 166588745
[3-(21,21-dimethyl-14-phenyl-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaen-3-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140955801
diphenyl-(3-pyridin-2-ylphenyl)-[3-(9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]silane
CID 140953211
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-phenyl-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 140951836
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-diphenyl-14-thia-7,9-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140951722
14,14-dimethyl-21-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140953445
[3-(14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140952698

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane?
The IUPAC name of [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane (CID 140952185) is [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane.
What is the SMILES notation for [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane?
The canonical SMILES for [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane is Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccc6sc7ccccc7c6c5c5cccnc54)c3)c2)nc2ccccc21.
What is the InChIKey of [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane?
The InChIKey is NLHNFKYWGWVZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4SSi/c1-52-42-26-10-9-25-41(42)51-48(52)33-15-12-21-37(31-33)55(35-17-4-2-5-18-35,36-19-6-3-7-20-36)38-22-13-16-34(32-38)53-43-28-29-45-47(39-23-8-11-27-44(39)54-45)46(43)40-24-14-30-50-49(40)53/h2-32H,1H3.
What are the key properties of [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane?
[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane has a molecular weight of 738.99 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane is sourced from PubChem (CID 140952185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).