[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane

C49H37N3OSi — CID 140954562

IUPAC[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
SMILESCC1(C)c2ccccc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2ncc3oc4ccccc4c3c21
InChIInChI=1S/C49H37N3OSi/c1-49(2)41-26-10-11-28-43(41)52(48-47(49)46-40-25-9-12-29-44(40)53-45(46)33-51-48)35-18-16-24-39(32-35)54(36-19-5-3-6-20-36,37-21-7-4-8-22-37)38-23-15-17-34(31-38)42-27-13-14-30-50-42/h3-33H,1-2H3
InChIKeySBAKDMCMDFORFM-UHFFFAOYSA-N
MW711.94 g/mol
LogP9.53
Rot. Bonds6

About [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane

[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane (PubChem CID 140954562) has the molecular formula C49H37N3OSi and a molecular weight of 711.94 g/mol. Its IUPAC name is [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane.

Molecular Properties

Compound Name[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
PubChem CID140954562
Molecular FormulaC49H37N3OSi
Molecular Weight711.94 g/mol
Exact Mass711.27
IUPAC Name[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
SMILESCC1(C)c2ccccc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2ncc3oc4ccccc4c3c21
InChIInChI=1S/C49H37N3OSi/c1-49(2)41-26-10-11-28-43(41)52(48-47(49)46-40-25-9-12-29-44(40)53-45(46)33-51-48)35-18-16-24-39(32-35)54(36-19-5-3-6-20-36,37-21-7-4-8-22-37)38-23-15-17-34(31-38)42-27-13-14-30-50-42/h3-33H,1-2H3
InChIKeySBAKDMCMDFORFM-UHFFFAOYSA-N
XLogP9.53
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.94
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane with MolForge

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Related Compounds

[3-(14,14-dimethyl-9-oxa-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-nonaen-21-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140954646
(13,13-dimethyl-5-phenyl-8-pyridin-2-ylindolo[3,2-a]acridin-6-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140952474
18,18-dimethyl-25-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837286
[3-(14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaen-21-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140951658
[3-(21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140952781
[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
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20,20-dimethyl-9-oxa-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 130232596
10-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-2-phenylacridine
CID 71003986
21,21-dimethyl-9,14-bis(4-phenylphenyl)-9,12,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
CID 70652243
25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837103
5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine
CID 163883087
2-(10-dibenzofuran-2-yl-9,9-dimethylacridin-2-yl)-9,9-dimethyl-10-phenylacridine
CID 70936026

Frequently Asked Questions

What is the IUPAC name of [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?
The IUPAC name of [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane (CID 140954562) is [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane.
What is the SMILES notation for [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?
The canonical SMILES for [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane is CC1(C)c2ccccc2N(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccn4)c3)c2)c2ncc3oc4ccccc4c3c21.
What is the InChIKey of [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?
The InChIKey is SBAKDMCMDFORFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3OSi/c1-49(2)41-26-10-11-28-43(41)52(48-47(49)46-40-25-9-12-29-44(40)53-45(46)33-51-48)35-18-16-24-39(32-35)54(36-19-5-3-6-20-36,37-21-7-4-8-22-37)38-23-15-17-34(31-38)42-27-13-14-30-50-42/h3-33H,1-2H3.
What are the key properties of [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?
[3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane has a molecular weight of 711.94 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(21,21-dimethyl-9-oxa-12,14-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane is sourced from PubChem (CID 140954562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).