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11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene

C37H33BN2S — CID 153497324

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene
SMILESCSc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1ccccc1N3c1ccccc1
InChIInChI=1S/C37H33BN2S/c1-41-30-21-22-32-34(25-30)40(29-17-9-4-10-18-29)36-24-27(26-13-5-2-6-14-26)23-35-37(36)38(32)31-19-11-12-20-33(31)39(35)28-15-7-3-8-16-28/h3-4,7-12,15-26H,2,5-6,13-14H2,1H3
InChIKeyJOJMMRNFDBDYFP-UHFFFAOYSA-N
MW548.56 g/mol
LogP8.54
Rot. Bonds4

About 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene

11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene (PubChem CID 153497324) has the molecular formula C37H33BN2S and a molecular weight of 548.56 g/mol. Its IUPAC name is 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene.

Molecular Properties

Compound Name11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene
PubChem CID153497324
Molecular FormulaC37H33BN2S
Molecular Weight548.56 g/mol
Exact Mass548.25
IUPAC Name11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene
SMILESCSc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1ccccc1N3c1ccccc1
InChIInChI=1S/C37H33BN2S/c1-41-30-21-22-32-34(25-30)40(29-17-9-4-10-18-29)36-24-27(26-13-5-2-6-14-26)23-35-37(36)38(32)31-19-11-12-20-33(31)39(35)28-15-7-3-8-16-28/h3-4,7-12,15-26H,2,5-6,13-14H2,1H3
InChIKeyJOJMMRNFDBDYFP-UHFFFAOYSA-N
XLogP8.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene?
The IUPAC name of 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene (CID 153497324) is 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene.
What is the SMILES notation for 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene?
The canonical SMILES for 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene is CSc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1ccccc1N3c1ccccc1.
What is the InChIKey of 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene?
The InChIKey is JOJMMRNFDBDYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BN2S/c1-41-30-21-22-32-34(25-30)40(29-17-9-4-10-18-29)36-24-27(26-13-5-2-6-14-26)23-35-37(36)38(32)31-19-11-12-20-33(31)39(35)28-15-7-3-8-16-28/h3-4,7-12,15-26H,2,5-6,13-14H2,1H3.
What are the key properties of 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene?
11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene has a molecular weight of 548.56 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-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-nonaene is sourced from PubChem (CID 153497324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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