8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C31H25BN2 — CID 174139654

IUPAC8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccccc1N1c2ccccc2B2c3ccccc3N(C3=CCCC=C3)c3cccc1c32
InChIInChI=1S/C31H25BN2/c1-22-12-5-8-17-26(22)34-28-19-10-7-16-25(28)32-24-15-6-9-18-27(24)33(23-13-3-2-4-14-23)29-20-11-21-30(34)31(29)32/h3,5-21H,2,4H2,1H3
InChIKeyVVVNNYCNNZICLM-UHFFFAOYSA-N
MW436.37 g/mol
LogP5.98
Rot. Bonds2

About 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 174139654) has the molecular formula C31H25BN2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID174139654
Molecular FormulaC31H25BN2
Molecular Weight436.37 g/mol
Exact Mass436.21
IUPAC Name8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccccc1N1c2ccccc2B2c3ccccc3N(C3=CCCC=C3)c3cccc1c32
InChIInChI=1S/C31H25BN2/c1-22-12-5-8-17-26(22)34-28-19-10-7-16-25(28)32-24-15-6-9-18-27(24)33(23-13-3-2-4-14-23)29-20-11-21-30(34)31(29)32/h3,5-21H,2,4H2,1H3
InChIKeyVVVNNYCNNZICLM-UHFFFAOYSA-N
XLogP5.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

8-cyclohexa-1,5-dien-1-yl-11-(1-cyclohexa-1,3-dien-1-yl-1-phenylethyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174082083
24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene
CID 174036790
3-methyl-5-(2-methylphenyl)-12,16,22-triphenyl-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 174110828
8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158731890
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 159493823
10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
CID 174042487
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine
CID 140965919
10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene
CID 174083985
18,22-bis(4-methylphenyl)-12,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 174139654) is 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1ccccc1N1c2ccccc2B2c3ccccc3N(C3=CCCC=C3)c3cccc1c32.
What is the InChIKey of 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is VVVNNYCNNZICLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BN2/c1-22-12-5-8-17-26(22)34-28-19-10-7-16-25(28)32-24-15-6-9-18-27(24)33(23-13-3-2-4-14-23)29-20-11-21-30(34)31(29)32/h3,5-21H,2,4H2,1H3.
What are the key properties of 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 436.37 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 174139654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).