[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

C58H45N5Si — CID 140955801

IUPAC[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
SMILESCn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ncccc5c5ccc6c(c54)C(C)(C)c4ccccc4N6c4ccccc4)c3)c2)nc2ccccc21
InChIInChI=1S/C58H45N5Si/c1-58(2)49-31-13-15-33-51(49)62(41-21-7-4-8-22-41)53-36-35-47-48-30-19-37-59-57(48)63(55(47)54(53)58)42-23-18-29-46(39-42)64(43-24-9-5-10-25-43,44-26-11-6-12-27-44)45-28-17-20-40(38-45)56-60-50-32-14-16-34-52(50)61(56)3/h4-39H,1-3H3
InChIKeyDAHBOKCANMGEDG-UHFFFAOYSA-N
MW840.12 g/mol
LogP11.22
Rot. Bonds7

About [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

[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 (PubChem CID 140955801) has the molecular formula C58H45N5Si and a molecular weight of 840.12 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140955801
Molecular FormulaC58H45N5Si
Molecular Weight840.12 g/mol
Exact Mass839.34
IUPAC Name[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
SMILESCn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ncccc5c5ccc6c(c54)C(C)(C)c4ccccc4N6c4ccccc4)c3)c2)nc2ccccc21
InChIInChI=1S/C58H45N5Si/c1-58(2)49-31-13-15-33-51(49)62(41-21-7-4-8-22-41)53-36-35-47-48-30-19-37-59-57(48)63(55(47)54(53)58)42-23-18-29-46(39-42)64(43-24-9-5-10-25-43,44-26-11-6-12-27-44)45-28-17-20-40(38-45)56-60-50-32-14-16-34-52(50)61(56)3/h4-39H,1-3H3
InChIKeyDAHBOKCANMGEDG-UHFFFAOYSA-N
XLogP11.22
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.12
LogP ≤ 511.22
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-(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 with MolForge

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Related Compounds

(13,13-dimethyl-5-phenyl-12-pyridin-2-ylindolo[2,3-a]acridin-10-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140954034
[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-[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
(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-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
(13,13-dimethyl-12-pyridin-2-ylchromeno[3,2-a]carbazol-10-yl)-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
CID 140952280
[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12,13,13-triphenyl-5-pyridin-2-yl-[1,4]benzazasilino[3,2-a]carbazol-3-yl)silane
CID 140951902
10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14,21-triphenyl-8,10,21-triaza-14-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140954631
8,8-dimethyl-7-[3-(1-methylbenzimidazol-2-yl)phenoxy]-13-phenyl-5-pyridin-2-ylindolo[2,3-c]acridine
CID 140955104
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
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
12,12-dimethyl-11-[3-(3-methyl-2-phenylbenzimidazol-5-yl)phenyl]indeno[2,1-a]carbazole
CID 90324685

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ncccc5c5ccc6c(c54)C(C)(C)c4ccccc4N6c4ccccc4)c3)c2)nc2ccccc21.
What is the InChIKey of [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?
The InChIKey is DAHBOKCANMGEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N5Si/c1-58(2)49-31-13-15-33-51(49)62(41-21-7-4-8-22-41)53-36-35-47-48-30-19-37-59-57(48)63(55(47)54(53)58)42-23-18-29-46(39-42)64(43-24-9-5-10-25-43,44-26-11-6-12-27-44)45-28-17-20-40(38-45)56-60-50-32-14-16-34-52(50)61(56)3/h4-39H,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 840.12 g/mol, XLogP of 11.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140955801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).