6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene

C39H36B2N2O — CID 162415155

IUPAC6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene
SMILESCCCCc1ccc2c(c1)-c1cccc3c1B1N4B(OC(c5ccccc5)N12)c1ccccc1-c1cc(CCCC)cc-3c14
InChIInChI=1S/C39H36B2N2O/c1-3-5-13-26-21-22-36-32(23-26)30-18-12-19-31-34-25-27(14-6-4-2)24-33-29-17-10-11-20-35(29)41-43(38(33)34)40(37(30)31)42(36)39(44-41)28-15-8-7-9-16-28/h7-12,15-25,39H,3-6,13-14H2,1-2H3
InChIKeyHQSYDTCVZJIXMP-UHFFFAOYSA-N
MW570.35 g/mol
LogP8.15
Rot. Bonds7

About 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene

6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene (PubChem CID 162415155) has the molecular formula C39H36B2N2O and a molecular weight of 570.35 g/mol. Its IUPAC name is 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene.

Molecular Properties

Compound Name6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene
PubChem CID162415155
Molecular FormulaC39H36B2N2O
Molecular Weight570.35 g/mol
Exact Mass570.30
IUPAC Name6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene
SMILESCCCCc1ccc2c(c1)-c1cccc3c1B1N4B(OC(c5ccccc5)N12)c1ccccc1-c1cc(CCCC)cc-3c14
InChIInChI=1S/C39H36B2N2O/c1-3-5-13-26-21-22-36-32(23-26)30-18-12-19-31-34-25-27(14-6-4-2)24-33-29-17-10-11-20-35(29)41-43(38(33)34)40(37(30)31)42(36)39(44-41)28-15-8-7-9-16-28/h7-12,15-25,39H,3-6,13-14H2,1-2H3
InChIKeyHQSYDTCVZJIXMP-UHFFFAOYSA-N
XLogP8.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.35
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene?
The IUPAC name of 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene (CID 162415155) is 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene.
What is the SMILES notation for 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene?
The canonical SMILES for 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene is CCCCc1ccc2c(c1)-c1cccc3c1B1N4B(OC(c5ccccc5)N12)c1ccccc1-c1cc(CCCC)cc-3c14.
What is the InChIKey of 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene?
The InChIKey is HQSYDTCVZJIXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36B2N2O/c1-3-5-13-26-21-22-36-32(23-26)30-18-12-19-31-34-25-27(14-6-4-2)24-33-29-17-10-11-20-35(29)41-43(38(33)34)40(37(30)31)42(36)39(44-41)28-15-8-7-9-16-28/h7-12,15-25,39H,3-6,13-14H2,1-2H3.
What are the key properties of 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene?
6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene has a molecular weight of 570.35 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,22-dibutyl-17-phenyl-16-oxa-2,18-diaza-1,15-diboraoctacyclo[16.12.0.02,15.03,8.04,29.09,14.019,24.025,30]triaconta-3(8),4,6,9,11,13,19(24),20,22,25(30),26,28-dodecaene is sourced from PubChem (CID 162415155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).