[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C68H64B2 — CID 144731236

IUPAC[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5cc8c9c(c5)C(C)c5cccc%10c5B9c5c-%10cccc5C8C)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C68H64B2/c1-39-25-41(3)62(42(4)26-39)69(63-43(5)27-40(2)28-44(63)6)55-16-10-15-52(31-55)51-14-9-13-50(30-51)49-21-23-53(24-22-49)67-34-47-29-48(35-67)37-68(36-47,38-67)54-32-60-45(7)56-17-11-19-58-59-20-12-18-57-46(8)61(33-54)66(60)70(64(56)58)65(57)59/h9-28,30-33,45-48H,29,34-38H2,1-8H3
InChIKeyMNCQKHRHYXISMO-UHFFFAOYSA-N
MW902.88 g/mol
LogP12.60
Rot. Bonds7

About [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 144731236) has the molecular formula C68H64B2 and a molecular weight of 902.88 g/mol. Its IUPAC name is [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID144731236
Molecular FormulaC68H64B2
Molecular Weight902.88 g/mol
Exact Mass902.52
IUPAC Name[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5cc8c9c(c5)C(C)c5cccc%10c5B9c5c-%10cccc5C8C)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C68H64B2/c1-39-25-41(3)62(42(4)26-39)69(63-43(5)27-40(2)28-44(63)6)55-16-10-15-52(31-55)51-14-9-13-50(30-51)49-21-23-53(24-22-49)67-34-47-29-48(35-67)37-68(36-47,38-67)54-32-60-45(7)56-17-11-19-58-59-20-12-18-57-46(8)61(33-54)66(60)70(64(56)58)65(57)59/h9-28,30-33,45-48H,29,34-38H2,1-8H3
InChIKeyMNCQKHRHYXISMO-UHFFFAOYSA-N
XLogP12.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.88
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane with MolForge

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Related Compounds

[3-[4-[7-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-5-tetracyclo[5.2.1.03,5.03,9]decanyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 144731227
[3-[3-[4-[3-[4-benzo[b][1]benzoborol-5-yl-3,5-di(propan-2-yl)phenyl]-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane;[3-[3-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 158131069
[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705324
[4-[3-[4-[3-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]phenyl]phenyl]-1-adamantyl]phenyl]-diphenylphosphane;[3-[3-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 157290228
[4-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-1-adamantyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705247
[6-[4-[3-(4-diphenylphosphorylphenyl)-1-adamantyl]phenyl]-9-phenylcarbazol-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705244
[8-[4-[3-[4-(5-oxobenzo[b]phosphindol-5-yl)phenyl]-1-adamantyl]phenyl]dibenzothiophen-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140705313
N-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-2-amine
CID 140705308
N-[4-[3-[4-[8-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-2-yl]phenyl]-1-adamantyl]phenyl]-N-phenylnaphthalen-1-amine;[8-[4-[3-(4-carbazol-9-ylphenyl)-1-adamantyl]phenyl]dibenzofuran-2-yl]-bis(2,4,6-trimethylphenyl)borane;[8-[4-(3-phenyl-1-adamantyl)phenyl]dibenzofuran-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 157299163
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene
CID 159271152

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 144731236) is [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-c3cccc(-c4ccc(C56CC7CC(C5)CC(c5cc8c9c(c5)C(C)c5cccc%10c5B9c5c-%10cccc5C8C)(C7)C6)cc4)c3)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MNCQKHRHYXISMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64B2/c1-39-25-41(3)62(42(4)26-39)69(63-43(5)27-40(2)28-44(63)6)55-16-10-15-52(31-55)51-14-9-13-50(30-51)49-21-23-53(24-22-49)67-34-47-29-48(35-67)37-68(36-47,38-67)54-32-60-45(7)56-17-11-19-58-59-20-12-18-57-46(8)61(33-54)66(60)70(64(56)58)65(57)59/h9-28,30-33,45-48H,29,34-38H2,1-8H3.
What are the key properties of [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 902.88 g/mol, XLogP of 12.60, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[3-(8,14-dimethyl-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 144731236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).