3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole

C38H53BO — CID 58274021

IUPAC3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
SMILESCCCCCCCCOc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(C)cc1-2
InChIInChI=1S/C38H53BO/c1-11-12-13-14-15-16-17-40-37-23-34-33-18-27(8)28(9)19-35(33)39(36(34)20-29(37)10)38-31(25(4)5)21-30(24(2)3)22-32(38)26(6)7/h18-26H,11-17H2,1-10H3
InChIKeyTWXXTNDULNLLAG-UHFFFAOYSA-N
MW536.65 g/mol
LogP9.22
Rot. Bonds12

About 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole

3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole (PubChem CID 58274021) has the molecular formula C38H53BO and a molecular weight of 536.65 g/mol. Its IUPAC name is 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole.

Molecular Properties

Compound Name3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
PubChem CID58274021
Molecular FormulaC38H53BO
Molecular Weight536.65 g/mol
Exact Mass536.42
IUPAC Name3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
SMILESCCCCCCCCOc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(C)cc1-2
InChIInChI=1S/C38H53BO/c1-11-12-13-14-15-16-17-40-37-23-34-33-18-27(8)28(9)19-35(33)39(36(34)20-29(37)10)38-31(25(4)5)21-30(24(2)3)22-32(38)26(6)7/h18-26H,11-17H2,1-10H3
InChIKeyTWXXTNDULNLLAG-UHFFFAOYSA-N
XLogP9.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
CID 58776474
2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
CID 102371944
3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole
CID 58273961
[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate
CID 58776555
3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole;3,6-dimethyl-9-octoxycarbazole;3,6-dimethyl-9-octylcarbazole;3,6-dimethyl-9-pentoxycarbazole;3,6-dimethyl-9-(4-pentoxyphenyl)carbazole;3,6-dimethyl-9-pentylcarbazole;2,7-dimethyl-9-phenylcarbazole;3,6-dimethyl-9-phenylcarbazole;9-hexyl-2,7-dimethylcarbazole;9-hexyl-3,6-dimethylcarbazole;2-methyl-9-(4-pentoxyphenyl)carbazole;2,7,9-trimethylcarbazole;3,6,9-trimethylcarbazole
CID 160911297
2-hexoxy-1-methyl-4-propan-2-ylbenzene
CID 81004927
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
6-bromo-1-[4-butan-2-yl-2,6-di(propan-2-yl)phenyl]-2-methyl-5-octoxy-1-benzoborole
CID 142846696
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-octoxy-2-propan-2-ylbenzene
CID 64765685
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270
5-N,5-N,5-N',5-N',6-N,6-N,6-N',6-N'-octaethyl-3,8-dimethyl-2,9-dipentoxybenzo[c][1,2]benzodisiline-5,5,6,6-tetramine
CID 59167400

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?
The IUPAC name of 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole (CID 58274021) is 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole.
What is the SMILES notation for 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?
The canonical SMILES for 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole is CCCCCCCCOc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(C)cc1-2.
What is the InChIKey of 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?
The InChIKey is TWXXTNDULNLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53BO/c1-11-12-13-14-15-16-17-40-37-23-34-33-18-27(8)28(9)19-35(33)39(36(34)20-29(37)10)38-31(25(4)5)21-30(24(2)3)22-32(38)26(6)7/h18-26H,11-17H2,1-10H3.
What are the key properties of 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?
3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole has a molecular weight of 536.65 g/mol, XLogP of 9.22, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole is sourced from PubChem (CID 58274021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).