2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene

C42H45BN2 — CID 139124799

IUPAC2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
SMILESCCCCCCN1B2c3c(cccc3-c3cc(-c4ccccc4)ccc3N2CCCCCC)-c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C42H45BN2/c1-3-5-7-15-28-44-40-26-24-34(32-18-11-9-12-19-32)30-38(40)36-22-17-23-37-39-31-35(33-20-13-10-14-21-33)25-27-41(39)45(43(44)42(36)37)29-16-8-6-4-2/h9-14,17-27,30-31H,3-8,15-16,28-29H2,1-2H3
InChIKeyCEJZPEATMSEONY-UHFFFAOYSA-N
MW588.65 g/mol
LogP10.85
Rot. Bonds12

About 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene

2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene (PubChem CID 139124799) has the molecular formula C42H45BN2 and a molecular weight of 588.65 g/mol. Its IUPAC name is 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene.

Molecular Properties

Compound Name2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
PubChem CID139124799
Molecular FormulaC42H45BN2
Molecular Weight588.65 g/mol
Exact Mass588.37
IUPAC Name2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
SMILESCCCCCCN1B2c3c(cccc3-c3cc(-c4ccccc4)ccc3N2CCCCCC)-c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C42H45BN2/c1-3-5-7-15-28-44-40-26-24-34(32-18-11-9-12-19-32)30-38(40)36-22-17-23-37-39-31-35(33-20-13-10-14-21-33)25-27-41(39)45(43(44)42(36)37)29-16-8-6-4-2/h9-14,17-27,30-31H,3-8,15-16,28-29H2,1-2H3
InChIKeyCEJZPEATMSEONY-UHFFFAOYSA-N
XLogP10.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene with MolForge

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Related Compounds

6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
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18,28-diphenyl-34-oxa-1,14-diaza-32-boranonacyclo[19.10.2.16,9.02,7.08,13.014,32.015,20.025,33.026,31]tetratriaconta-2(7),3,5,8(13),9,11,15(20),16,18,21,23,25(33),26(31),27,29-pentadecaene
CID 142543663
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CID 100956240
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CID 508422
5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069786
11-tert-butyl-8-(2,6-diphenylphenyl)-4,18-diphenyl-14-(2,4,6-tributylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176735989
2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543618
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CID 102519325
9,9-dioctyl-2-(4-phenylphenyl)fluorene
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Frequently Asked Questions

What is the IUPAC name of 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?
The IUPAC name of 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene (CID 139124799) is 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene.
What is the SMILES notation for 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?
The canonical SMILES for 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene is CCCCCCN1B2c3c(cccc3-c3cc(-c4ccccc4)ccc3N2CCCCCC)-c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?
The InChIKey is CEJZPEATMSEONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45BN2/c1-3-5-7-15-28-44-40-26-24-34(32-18-11-9-12-19-32)30-38(40)36-22-17-23-37-39-31-35(33-20-13-10-14-21-33)25-27-41(39)45(43(44)42(36)37)29-16-8-6-4-2/h9-14,17-27,30-31H,3-8,15-16,28-29H2,1-2H3.
What are the key properties of 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene?
2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene has a molecular weight of 588.65 g/mol, XLogP of 10.85, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-dihexyl-6,16-diphenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene is sourced from PubChem (CID 139124799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).