5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C70H54BClO2Si2 — CID 161001098

IUPAC5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4c(c5ccccc5c3c2)-c2ccccc2[Si]4(c2ccccc2)c2ccccc2)OC1(C)C.Clc1ccc2c3c(c4ccccc4c2c1)-c1ccccc1[Si]3(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33BO2Si.C32H21ClSi/c1-37(2)38(3,4)41-39(40-37)26-23-24-31-33(25-26)29-19-11-12-20-30(29)35-32-21-13-14-22-34(32)42(36(31)35,27-15-7-5-8-16-27)28-17-9-6-10-18-28;33-22-19-20-27-29(21-22)25-15-7-8-16-26(25)31-28-17-9-10-18-30(28)34(32(27)31,23-11-3-1-4-12-23)24-13-5-2-6-14-24/h5-25H,1-4H3;1-21H
InChIKeyTVWSKCLWHMULQN-UHFFFAOYSA-N
MW1029.64 g/mol
LogP11.65
Rot. Bonds5

About 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161001098) has the molecular formula C70H54BClO2Si2 and a molecular weight of 1029.64 g/mol. Its IUPAC name is 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID161001098
Molecular FormulaC70H54BClO2Si2
Molecular Weight1029.64 g/mol
Exact Mass1028.34
IUPAC Name5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4c(c5ccccc5c3c2)-c2ccccc2[Si]4(c2ccccc2)c2ccccc2)OC1(C)C.Clc1ccc2c3c(c4ccccc4c2c1)-c1ccccc1[Si]3(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33BO2Si.C32H21ClSi/c1-37(2)38(3,4)41-39(40-37)26-23-24-31-33(25-26)29-19-11-12-20-30(29)35-32-21-13-14-22-34(32)42(36(31)35,27-15-7-5-8-16-27)28-17-9-6-10-18-28;33-22-19-20-27-29(21-22)25-15-7-8-16-26(25)31-28-17-9-10-18-30(28)34(32(27)31,23-11-3-1-4-12-23)24-13-5-2-6-14-24/h5-25H,1-4H3;1-21H
InChIKeyTVWSKCLWHMULQN-UHFFFAOYSA-N
XLogP11.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.64
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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CID 58501190
4,4,5,5-tetramethyl-2-[4-(5-methyl-5-phenylbenzo[b][1]benzosilol-1-yl)phenyl]-1,3,2-dioxaborolane
CID 155787300
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CID 140705394
[10-phosphanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-9-yl]phosphane
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3-chlorochrysene;3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]chrysene;2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161471658
bis(7,7-diphenylnaphtho[2,1-b][1]benzosilole);bis(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene);bis(spiro[benzo[b][1]benzosilole-5,7'-naphtho[2,1-b][1]benzosilole])
CID 157380469
3-chlorochrysene;3-(6-chrysen-3-ylnaphthalen-2-yl)chrysene;iminophosphanide;methane;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
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5-methyl-21,21-diphenyl-18-aza-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 147473216

Frequently Asked Questions

What is the IUPAC name of 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161001098) is 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c4c(c5ccccc5c3c2)-c2ccccc2[Si]4(c2ccccc2)c2ccccc2)OC1(C)C.Clc1ccc2c3c(c4ccccc4c2c1)-c1ccccc1[Si]3(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TVWSKCLWHMULQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BO2Si.C32H21ClSi/c1-37(2)38(3,4)41-39(40-37)26-23-24-31-33(25-26)29-19-11-12-20-30(29)35-32-21-13-14-22-34(32)42(36(31)35,27-15-7-5-8-16-27)28-17-9-6-10-18-28;33-22-19-20-27-29(21-22)25-15-7-8-16-26(25)31-28-17-9-10-18-30(28)34(32(27)31,23-11-3-1-4-12-23)24-13-5-2-6-14-24/h5-25H,1-4H3;1-21H.
What are the key properties of 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1029.64 g/mol, XLogP of 11.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;2-(21,21-diphenyl-21-silapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161001098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).