11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene

C43H61BN2 — CID 174090916

IUPAC11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene
SMILESC=CC1B2C3=C(C=C(C4=CCCCC4)CC3NC1C(C)C)N(C1C=C(C3CCCCC3)C=CC1)C1CC(C3CCCCC3)=CCC21
InChIInChI=1S/C43H61BN2/c1-4-37-43(29(2)3)45-39-26-35(32-19-12-7-13-20-32)28-41-42(39)44(37)38-24-23-34(31-17-10-6-11-18-31)27-40(38)46(41)36-22-14-21-33(25-36)30-15-8-5-9-16-30/h4,14,19,21,23,25,28-31,36-40,43,45H,1,5-13,15-18,20,22,24,26-27H2,2-3H3
InChIKeyUBOSXZIEKCYCLK-UHFFFAOYSA-N
MW616.79 g/mol
LogP10.85
Rot. Bonds6

About 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene

11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene (PubChem CID 174090916) has the molecular formula C43H61BN2 and a molecular weight of 616.79 g/mol. Its IUPAC name is 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene.

Molecular Properties

Compound Name11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene
PubChem CID174090916
Molecular FormulaC43H61BN2
Molecular Weight616.79 g/mol
Exact Mass616.49
IUPAC Name11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene
SMILESC=CC1B2C3=C(C=C(C4=CCCCC4)CC3NC1C(C)C)N(C1C=C(C3CCCCC3)C=CC1)C1CC(C3CCCCC3)=CCC21
InChIInChI=1S/C43H61BN2/c1-4-37-43(29(2)3)45-39-26-35(32-19-12-7-13-20-32)28-41-42(39)44(37)38-24-23-34(31-17-10-6-11-18-31)27-40(38)46(41)36-22-14-21-33(25-36)30-15-8-5-9-16-30/h4,14,19,21,23,25,28-31,36-40,43,45H,1,5-13,15-18,20,22,24,26-27H2,2-3H3
InChIKeyUBOSXZIEKCYCLK-UHFFFAOYSA-N
XLogP10.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene?
The IUPAC name of 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene (CID 174090916) is 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene.
What is the SMILES notation for 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene?
The canonical SMILES for 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene is C=CC1B2C3=C(C=C(C4=CCCCC4)CC3NC1C(C)C)N(C1C=C(C3CCCCC3)C=CC1)C1CC(C3CCCCC3)=CCC21.
What is the InChIKey of 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene?
The InChIKey is UBOSXZIEKCYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61BN2/c1-4-37-43(29(2)3)45-39-26-35(32-19-12-7-13-20-32)28-41-42(39)44(37)38-24-23-34(31-17-10-6-11-18-31)27-40(38)46(41)36-22-14-21-33(25-36)30-15-8-5-9-16-30/h4,14,19,21,23,25,28-31,36-40,43,45H,1,5-13,15-18,20,22,24,26-27H2,2-3H3.
What are the key properties of 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene?
11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene has a molecular weight of 616.79 g/mol, XLogP of 10.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexen-1-yl)-5-cyclohexyl-8-(3-cyclohexylcyclohexa-2,4-dien-1-yl)-16-ethenyl-15-propan-2-yl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-4,9(17),10-triene is sourced from PubChem (CID 174090916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).