(2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene

C35H21BN2O2 — CID 89434048

IUPAC(2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4n3B(Oc3ccc5ccccc5c3C1=N2)Oc1ccc2ccccc2c1-4
InChIInChI=1S/C35H21BN2O2/c1-2-10-24(11-3-1)33-27-16-17-28(37-27)34-25-12-6-4-8-22(25)14-20-31(34)39-36-38-29(33)18-19-30(38)35-26-13-7-5-9-23(26)15-21-32(35)40-36/h1-21H/b33-27+
InChIKeyIWIHHVBPYKGIBT-MUGXBBEHSA-N
MW512.38 g/mol
LogP7.90
Rot. Bonds1

About (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene

(2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene (PubChem CID 89434048) has the molecular formula C35H21BN2O2 and a molecular weight of 512.38 g/mol. Its IUPAC name is (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene.

Molecular Properties

Compound Name(2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene
PubChem CID89434048
Molecular FormulaC35H21BN2O2
Molecular Weight512.38 g/mol
Exact Mass512.17
IUPAC Name(2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene
SMILESC1=C/C2=C(\c3ccccc3)c3ccc4n3B(Oc3ccc5ccccc5c3C1=N2)Oc1ccc2ccccc2c1-4
InChIInChI=1S/C35H21BN2O2/c1-2-10-24(11-3-1)33-27-16-17-28(37-27)34-25-12-6-4-8-22(25)14-20-31(34)39-36-38-29(33)18-19-30(38)35-26-13-7-5-9-23(26)15-21-32(35)40-36/h1-21H/b33-27+
InChIKeyIWIHHVBPYKGIBT-MUGXBBEHSA-N
XLogP7.90
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.38
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene?
The IUPAC name of (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene (CID 89434048) is (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene.
What is the SMILES notation for (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene?
The canonical SMILES for (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene is C1=C/C2=C(\c3ccccc3)c3ccc4n3B(Oc3ccc5ccccc5c3C1=N2)Oc1ccc2ccccc2c1-4.
What is the InChIKey of (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene?
The InChIKey is IWIHHVBPYKGIBT-MUGXBBEHSA-N. The full InChI is InChI=1S/C35H21BN2O2/c1-2-10-24(11-3-1)33-27-16-17-28(37-27)34-25-12-6-4-8-22(25)14-20-31(34)39-36-38-29(33)18-19-30(38)35-26-13-7-5-9-23(26)15-21-32(35)40-36/h1-21H/b33-27+.
What are the key properties of (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene?
(2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene has a molecular weight of 512.38 g/mol, XLogP of 7.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-phenyl-17,19-dioxa-33,34-diaza-18-boraoctacyclo[16.14.1.13,6.07,16.08,13.020,29.023,28.030,33]tetratriaconta-1(32),2,4,6(34),7(16),8,10,12,14,20(29),21,23,25,27,30-pentadecaene is sourced from PubChem (CID 89434048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).