[12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane

C48H52B2N2 — CID 123727041

IUPAC[12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(n2)-c2nc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc2C3(C)C)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C48H52B2N2/c1-27-21-32(6)43(33(7)22-27)49(42-30(4)15-14-16-31(42)5)40-19-17-38-46(51-40)47-39(48(38,12)13)18-20-41(52-47)50(44-34(8)23-28(2)24-35(44)9)45-36(10)25-29(3)26-37(45)11/h14-26H,1-13H3
InChIKeyFVKLRUCAWMCJTO-UHFFFAOYSA-N
MW678.58 g/mol
LogP7.21
Rot. Bonds6

About [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane

[12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane (PubChem CID 123727041) has the molecular formula C48H52B2N2 and a molecular weight of 678.58 g/mol. Its IUPAC name is [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane
PubChem CID123727041
Molecular FormulaC48H52B2N2
Molecular Weight678.58 g/mol
Exact Mass678.43
IUPAC Name[12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(n2)-c2nc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc2C3(C)C)c2c(C)cccc2C)c(C)c1
InChIInChI=1S/C48H52B2N2/c1-27-21-32(6)43(33(7)22-27)49(42-30(4)15-14-16-31(42)5)40-19-17-38-46(51-40)47-39(48(38,12)13)18-20-41(52-47)50(44-34(8)23-28(2)24-35(44)9)45-36(10)25-29(3)26-37(45)11/h14-26H,1-13H3
InChIKeyFVKLRUCAWMCJTO-UHFFFAOYSA-N
XLogP7.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.58
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane with MolForge

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Related Compounds

[2-(9,9-dimethylacridin-10-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 177242756
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
[4-[2-[7-bis(2,4,6-trimethylphenyl)boranyl-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-diphenylborane
CID 91289073
[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 123559621
5,5,9-trimethylindeno[1,2-b]pyridine
CID 58050073
1,8-dimethylnaphthalene;bis(1,3,6,8-tetramethylnaphthalene)
CID 159825938
[6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
CID 123501089
quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)
CID 139125208
thiophen-2-yl-bis(2,4,6-trimethylphenyl)borane
CID 70189705
5,8,8,14,14,22,22-heptamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 118518030
2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 177102314
4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
CID 102186845

Frequently Asked Questions

What is the IUPAC name of [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane?
The IUPAC name of [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane (CID 123727041) is [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(n2)-c2nc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc2C3(C)C)c2c(C)cccc2C)c(C)c1.
What is the InChIKey of [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane?
The InChIKey is FVKLRUCAWMCJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52B2N2/c1-27-21-32(6)43(33(7)22-27)49(42-30(4)15-14-16-31(42)5)40-19-17-38-46(51-40)47-39(48(38,12)13)18-20-41(52-47)50(44-34(8)23-28(2)24-35(44)9)45-36(10)25-29(3)26-37(45)11/h14-26H,1-13H3.
What are the key properties of [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane?
[12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane has a molecular weight of 678.58 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-(2,6-dimethylphenyl)-(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 123727041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).