[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

C52H40N4SSi — CID 140955813

IUPAC[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
SMILESCn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5cc6c(cc5c5cccnc54)Sc4ccccc4C6(C)C)c3)c2)nc2ccccc21
InChIInChI=1S/C52H40N4SSi/c1-52(2)43-26-10-13-29-48(43)57-49-33-42-41-25-16-30-53-51(41)56(47(42)34-44(49)52)36-18-15-24-40(32-36)58(37-19-6-4-7-20-37,38-21-8-5-9-22-38)39-23-14-17-35(31-39)50-54-45-27-11-12-28-46(45)55(50)3/h4-34H,1-3H3
InChIKeyJHAYYBUCMYUZTE-UHFFFAOYSA-N
MW781.07 g/mol
LogP9.90
Rot. Bonds6

About [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

[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 (PubChem CID 140955813) has the molecular formula C52H40N4SSi and a molecular weight of 781.07 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140955813
Molecular FormulaC52H40N4SSi
Molecular Weight781.07 g/mol
Exact Mass780.27
IUPAC Name[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
SMILESCn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5cc6c(cc5c5cccnc54)Sc4ccccc4C6(C)C)c3)c2)nc2ccccc21
InChIInChI=1S/C52H40N4SSi/c1-52(2)43-26-10-13-29-48(43)57-49-33-42-41-25-16-30-53-51(41)56(47(42)34-44(49)52)36-18-15-24-40(32-36)58(37-19-6-4-7-20-37,38-21-8-5-9-22-38)39-23-14-17-35(31-39)50-54-45-27-11-12-28-46(45)55(50)3/h4-34H,1-3H3
InChIKeyJHAYYBUCMYUZTE-UHFFFAOYSA-N
XLogP9.90
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.07
LogP ≤ 59.90
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-(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 with MolForge

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Related Compounds

[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
[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
[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
(14,14-dimethyl-10-phenyl-21-pyridin-2-yl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140951858
[3-(14,14-dimethyl-21-thia-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]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140951942
10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140952111
10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-diphenyl-14-thia-8,10-diaza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140952770
(13,13-dimethyl-5-phenyl-12-pyridin-2-ylindolo[2,3-a]acridin-10-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140954034
(13,13-dimethyl-12-pyridin-2-ylchromeno[3,2-a]carbazol-10-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140952280
(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140954556
diphenyl-(3-phenylphenyl)-(9-phenylpyrido[2,3-b]indol-6-yl)silane
CID 158596767
[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane
CID 140953469

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5cc6c(cc5c5cccnc54)Sc4ccccc4C6(C)C)c3)c2)nc2ccccc21.
What is the InChIKey of [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?
The InChIKey is JHAYYBUCMYUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4SSi/c1-52(2)43-26-10-13-29-48(43)57-49-33-42-41-25-16-30-53-51(41)56(47(42)34-44(49)52)36-18-15-24-40(32-36)58(37-19-6-4-7-20-37,38-21-8-5-9-22-38)39-23-14-17-35(31-39)50-54-45-27-11-12-28-46(45)55(50)3/h4-34H,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 781.07 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140955813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).