11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene

C31H36BN — CID 132527408

IUPAC11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene
SMILESCCCCCCCCn1cc2c3c(cccc31)-c1ccccc1B2c1c(C)cc(C)cc1C
InChIInChI=1S/C31H36BN/c1-5-6-7-8-9-12-18-33-21-28-30-26(15-13-17-29(30)33)25-14-10-11-16-27(25)32(28)31-23(3)19-22(2)20-24(31)4/h10-11,13-17,19-21H,5-9,12,18H2,1-4H3
InChIKeyRNVVAZUTIWDYCH-UHFFFAOYSA-N
MW433.45 g/mol
LogP6.42
Rot. Bonds8

About 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene

11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene (PubChem CID 132527408) has the molecular formula C31H36BN and a molecular weight of 433.45 g/mol. Its IUPAC name is 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene.

Molecular Properties

Compound Name11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene
PubChem CID132527408
Molecular FormulaC31H36BN
Molecular Weight433.45 g/mol
Exact Mass433.29
IUPAC Name11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene
SMILESCCCCCCCCn1cc2c3c(cccc31)-c1ccccc1B2c1c(C)cc(C)cc1C
InChIInChI=1S/C31H36BN/c1-5-6-7-8-9-12-18-33-21-28-30-26(15-13-17-29(30)33)25-14-10-11-16-27(25)32(28)31-23(3)19-22(2)20-24(31)4/h10-11,13-17,19-21H,5-9,12,18H2,1-4H3
InChIKeyRNVVAZUTIWDYCH-UHFFFAOYSA-N
XLogP6.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 56.42
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'}

Analyze 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene with MolForge

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11-[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,5-dimethylphenyl]-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3,5-dimethylphenyl]-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;11-[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
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Frequently Asked Questions

What is the IUPAC name of 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene?
The IUPAC name of 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene (CID 132527408) is 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene.
What is the SMILES notation for 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene?
The canonical SMILES for 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene is CCCCCCCCn1cc2c3c(cccc31)-c1ccccc1B2c1c(C)cc(C)cc1C.
What is the InChIKey of 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene?
The InChIKey is RNVVAZUTIWDYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BN/c1-5-6-7-8-9-12-18-33-21-28-30-26(15-13-17-29(30)33)25-14-10-11-16-27(25)32(28)31-23(3)19-22(2)20-24(31)4/h10-11,13-17,19-21H,5-9,12,18H2,1-4H3.
What are the key properties of 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene?
11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene has a molecular weight of 433.45 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-octyl-8-(2,4,6-trimethylphenyl)-11-aza-8-boratetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,9,12,14-heptaene is sourced from PubChem (CID 132527408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).