14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene

C32H28BN — CID 163874217

IUPAC14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene
SMILESCc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cc3c(cc1N2c1ccc2c(c1)CC2)CC3
InChIInChI=1S/C32H28BN/c1-19-14-26-31-30(15-19)34(24-13-12-20-8-9-21(20)16-24)29-18-23-11-10-22(23)17-28(29)33(31)27-7-5-4-6-25(27)32(26,2)3/h4-7,12-18H,8-11H2,1-3H3
InChIKeyPNLISFCIXOKNDM-UHFFFAOYSA-N
MW437.40 g/mol
LogP5.13
Rot. Bonds1

About 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene

14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene (PubChem CID 163874217) has the molecular formula C32H28BN and a molecular weight of 437.40 g/mol. Its IUPAC name is 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene.

Molecular Properties

Compound Name14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene
PubChem CID163874217
Molecular FormulaC32H28BN
Molecular Weight437.40 g/mol
Exact Mass437.23
IUPAC Name14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene
SMILESCc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cc3c(cc1N2c1ccc2c(c1)CC2)CC3
InChIInChI=1S/C32H28BN/c1-19-14-26-31-30(15-19)34(24-13-12-20-8-9-21(20)16-24)29-18-23-11-10-22(23)17-28(29)33(31)27-7-5-4-6-25(27)32(26,2)3/h4-7,12-18H,8-11H2,1-3H3
InChIKeyPNLISFCIXOKNDM-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene?
The IUPAC name of 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene (CID 163874217) is 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene.
What is the SMILES notation for 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene?
The canonical SMILES for 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene is Cc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1cc3c(cc1N2c1ccc2c(c1)CC2)CC3.
What is the InChIKey of 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene?
The InChIKey is PNLISFCIXOKNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BN/c1-19-14-26-31-30(15-19)34(24-13-12-20-8-9-21(20)16-24)29-18-23-11-10-22(23)17-28(29)33(31)27-7-5-4-6-25(27)32(26,2)3/h4-7,12-18H,8-11H2,1-3H3.
What are the key properties of 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene?
14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene has a molecular weight of 437.40 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene is sourced from PubChem (CID 163874217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).