9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile

C46H27N5O — CID 135445286

IUPAC9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile
SMILESN#CC1=C2C(=O)c3ccccc3-c3c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c2ccccc2)c2ccc3[nH]2)C=C1
InChIInChI=1S/C46H27N5O/c47-26-32-43-45-42(30-18-10-11-19-31(30)46(43)52)38-25-23-36(50-38)40(28-14-6-2-7-15-28)34-21-20-33(48-34)39(27-12-4-1-5-13-27)35-22-24-37(49-35)41(44(32)51-45)29-16-8-3-9-17-29/h1-25,49-50H/b39-33-,39-35-,40-34-,40-36-,41-37-,42-38-,44-41-
InChIKeyJMXNFMLYJUFYPQ-HQYWYMPWSA-N
MW665.76 g/mol
LogP10.78
Rot. Bonds3

About 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile

9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile (PubChem CID 135445286) has the molecular formula C46H27N5O and a molecular weight of 665.76 g/mol. Its IUPAC name is 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile.

Molecular Properties

Compound Name9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile
PubChem CID135445286
Molecular FormulaC46H27N5O
Molecular Weight665.76 g/mol
Exact Mass665.22
IUPAC Name9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile
SMILESN#CC1=C2C(=O)c3ccccc3-c3c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c2ccccc2)c2ccc3[nH]2)C=C1
InChIInChI=1S/C46H27N5O/c47-26-32-43-45-42(30-18-10-11-19-31(30)46(43)52)38-25-23-36(50-38)40(28-14-6-2-7-15-28)34-21-20-33(48-34)39(27-12-4-1-5-13-27)35-22-24-37(49-35)41(44(32)51-45)29-16-8-3-9-17-29/h1-25,49-50H/b39-33-,39-35-,40-34-,40-36-,41-37-,42-38-,44-41-
InChIKeyJMXNFMLYJUFYPQ-HQYWYMPWSA-N
XLogP10.78
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile?
The IUPAC name of 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile (CID 135445286) is 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile.
What is the SMILES notation for 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile?
The canonical SMILES for 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile is N#CC1=C2C(=O)c3ccccc3-c3c2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c2ccccc2)c2ccc3[nH]2)C=C1.
What is the InChIKey of 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile?
The InChIKey is JMXNFMLYJUFYPQ-HQYWYMPWSA-N. The full InChI is InChI=1S/C46H27N5O/c47-26-32-43-45-42(30-18-10-11-19-31(30)46(43)52)38-25-23-36(50-38)40(28-14-6-2-7-15-28)34-21-20-33(48-34)39(27-12-4-1-5-13-27)35-22-24-37(49-35)41(44(32)51-45)29-16-8-3-9-17-29/h1-25,49-50H/b39-33-,39-35-,40-34-,40-36-,41-37-,42-38-,44-41-.
What are the key properties of 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile?
9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile has a molecular weight of 665.76 g/mol, XLogP of 10.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10(31),11,13,15,17,19,21,23(29),24,26-tetradecaene-31-carbonitrile is sourced from PubChem (CID 135445286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).