(2Z)-2,4,32-triphenyl-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

C47H29BN2O2 — CID 89434026

IUPAC(2Z)-2,4,32-triphenyl-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(c2ccccc2)/C2=C(\c3ccccc3)c3c(-c4ccccc4)cc4n3B(Oc3ccc5ccccc5c3C1=N2)Oc1ccc2ccccc2c1-4
InChIInChI=1S/C47H29BN2O2/c1-4-14-30(15-5-1)37-28-39-44-35-22-12-10-18-32(35)24-26-41(44)51-48-50-40(45-36-23-13-11-19-33(36)25-27-42(45)52-48)29-38(31-16-6-2-7-17-31)47(50)43(46(37)49-39)34-20-8-3-9-21-34/h1-29H/b46-43+
InChIKeyCLEUXBUMAZGYPC-JSQTYGKOSA-N
MW664.57 g/mol
LogP11.09
Rot. Bonds3

About (2Z)-2,4,32-triphenyl-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)-2,4,32-triphenyl-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 89434026) has the molecular formula C47H29BN2O2 and a molecular weight of 664.57 g/mol. Its IUPAC name is (2Z)-2,4,32-triphenyl-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)-2,4,32-triphenyl-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 CID89434026
Molecular FormulaC47H29BN2O2
Molecular Weight664.57 g/mol
Exact Mass664.23
IUPAC Name(2Z)-2,4,32-triphenyl-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(c2ccccc2)/C2=C(\c3ccccc3)c3c(-c4ccccc4)cc4n3B(Oc3ccc5ccccc5c3C1=N2)Oc1ccc2ccccc2c1-4
InChIInChI=1S/C47H29BN2O2/c1-4-14-30(15-5-1)37-28-39-44-35-22-12-10-18-32(35)24-26-41(44)51-48-50-40(45-36-23-13-11-19-33(36)25-27-42(45)52-48)29-38(31-16-6-2-7-17-31)47(50)43(46(37)49-39)34-20-8-3-9-21-34/h1-29H/b46-43+
InChIKeyCLEUXBUMAZGYPC-JSQTYGKOSA-N
XLogP11.09
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.57
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2,4,32-triphenyl-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)-2,4,32-triphenyl-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)-2,4,32-triphenyl-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 89434026) is (2Z)-2,4,32-triphenyl-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)-2,4,32-triphenyl-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)-2,4,32-triphenyl-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(c2ccccc2)/C2=C(\c3ccccc3)c3c(-c4ccccc4)cc4n3B(Oc3ccc5ccccc5c3C1=N2)Oc1ccc2ccccc2c1-4.
What is the InChIKey of (2Z)-2,4,32-triphenyl-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 CLEUXBUMAZGYPC-JSQTYGKOSA-N. The full InChI is InChI=1S/C47H29BN2O2/c1-4-14-30(15-5-1)37-28-39-44-35-22-12-10-18-32(35)24-26-41(44)51-48-50-40(45-36-23-13-11-19-33(36)25-27-42(45)52-48)29-38(31-16-6-2-7-17-31)47(50)43(46(37)49-39)34-20-8-3-9-21-34/h1-29H/b46-43+.
What are the key properties of (2Z)-2,4,32-triphenyl-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)-2,4,32-triphenyl-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 664.57 g/mol, XLogP of 11.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2,4,32-triphenyl-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 89434026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).