(2Z)-25-methyl-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(28),26,30-tetradecaene

C48H33BN2O2 — CID 144548961

IUPAC(2Z)-25-methyl-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(28),26,30-tetradecaene
SMILESCC1C=Cc2c(ccc3c2-c2cc(-c4ccccc4)c4n2B(O3)Oc2ccc3ccccc3c2C2=N/C(=C\4c3ccccc3)C(c3ccccc3)=C2)C1
InChIInChI=1S/C48H33BN2O2/c1-30-21-24-37-35(27-30)23-26-43-46(37)41-29-39(32-15-7-3-8-16-32)48-44(34-18-9-4-10-19-34)47-38(31-13-5-2-6-14-31)28-40(50-47)45-36-20-12-11-17-33(36)22-25-42(45)52-49(53-43)51(41)48/h2-26,28-30H,27H2,1H3/b47-44+
InChIKeyCKEZLYGACIWALF-VIFYOBDDSA-N
MW680.62 g/mol
LogP11.14
Rot. Bonds3

About (2Z)-25-methyl-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(28),26,30-tetradecaene

(2Z)-25-methyl-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(28),26,30-tetradecaene (PubChem CID 144548961) has the molecular formula C48H33BN2O2 and a molecular weight of 680.62 g/mol. Its IUPAC name is (2Z)-25-methyl-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(28),26,30-tetradecaene.

Molecular Properties

Compound Name(2Z)-25-methyl-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(28),26,30-tetradecaene
PubChem CID144548961
Molecular FormulaC48H33BN2O2
Molecular Weight680.62 g/mol
Exact Mass680.26
IUPAC Name(2Z)-25-methyl-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(28),26,30-tetradecaene
SMILESCC1C=Cc2c(ccc3c2-c2cc(-c4ccccc4)c4n2B(O3)Oc2ccc3ccccc3c2C2=N/C(=C\4c3ccccc3)C(c3ccccc3)=C2)C1
InChIInChI=1S/C48H33BN2O2/c1-30-21-24-37-35(27-30)23-26-43-46(37)41-29-39(32-15-7-3-8-16-32)48-44(34-18-9-4-10-19-34)47-38(31-13-5-2-6-14-31)28-40(50-47)45-36-20-12-11-17-33(36)22-25-42(45)52-49(53-43)51(41)48/h2-26,28-30H,27H2,1H3/b47-44+
InChIKeyCKEZLYGACIWALF-VIFYOBDDSA-N
XLogP11.14
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.62
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-25-methyl-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(28),26,30-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-25-methyl-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(28),26,30-tetradecaene?
The IUPAC name of (2Z)-25-methyl-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(28),26,30-tetradecaene (CID 144548961) is (2Z)-25-methyl-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(28),26,30-tetradecaene.
What is the SMILES notation for (2Z)-25-methyl-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(28),26,30-tetradecaene?
The canonical SMILES for (2Z)-25-methyl-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(28),26,30-tetradecaene is CC1C=Cc2c(ccc3c2-c2cc(-c4ccccc4)c4n2B(O3)Oc2ccc3ccccc3c2C2=N/C(=C\4c3ccccc3)C(c3ccccc3)=C2)C1.
What is the InChIKey of (2Z)-25-methyl-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(28),26,30-tetradecaene?
The InChIKey is CKEZLYGACIWALF-VIFYOBDDSA-N. The full InChI is InChI=1S/C48H33BN2O2/c1-30-21-24-37-35(27-30)23-26-43-46(37)41-29-39(32-15-7-3-8-16-32)48-44(34-18-9-4-10-19-34)47-38(31-13-5-2-6-14-31)28-40(50-47)45-36-20-12-11-17-33(36)22-25-42(45)52-49(53-43)51(41)48/h2-26,28-30H,27H2,1H3/b47-44+.
What are the key properties of (2Z)-25-methyl-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(28),26,30-tetradecaene?
(2Z)-25-methyl-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(28),26,30-tetradecaene has a molecular weight of 680.62 g/mol, XLogP of 11.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-25-methyl-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(28),26,30-tetradecaene is sourced from PubChem (CID 144548961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).