14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one

C45H28N4O — CID 136677028

IUPAC14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one
SMILESO=C1c2ccccc2-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5cc1c2[nH]5)C=C4)C=C3
InChIInChI=1S/C45H28N4O/c50-45-31-19-11-10-18-30(31)43-38-25-24-36(48-38)41(28-14-6-2-7-15-28)34-21-20-33(46-34)40(27-12-4-1-5-13-27)35-22-23-37(47-35)42(29-16-8-3-9-17-29)39-26-32(45)44(43)49-39/h1-26,46,49H/b40-33-,40-35-,41-34-,41-36-,42-37-,42-39-,43-38-
InChIKeyAJESSILBQNPDMU-FJTIKLBISA-N
MW640.75 g/mol
LogP10.87
Rot. Bonds3

About 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one

14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one (PubChem CID 136677028) has the molecular formula C45H28N4O and a molecular weight of 640.75 g/mol. Its IUPAC name is 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one.

Molecular Properties

Compound Name14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one
PubChem CID136677028
Molecular FormulaC45H28N4O
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Name14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one
SMILESO=C1c2ccccc2-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5cc1c2[nH]5)C=C4)C=C3
InChIInChI=1S/C45H28N4O/c50-45-31-19-11-10-18-30(31)43-38-25-24-36(48-38)41(28-14-6-2-7-15-28)34-21-20-33(46-34)40(27-12-4-1-5-13-27)35-22-23-37(47-35)42(29-16-8-3-9-17-29)39-26-32(45)44(43)49-39/h1-26,46,49H/b40-33-,40-35-,41-34-,41-36-,42-37-,42-39-,43-38-
InChIKeyAJESSILBQNPDMU-FJTIKLBISA-N
XLogP10.87
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one with MolForge

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Related Compounds

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CID 169095894
2-(4-bromophenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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2-(2,5-dimethoxyphenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
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2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
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manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
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
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5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136740277
CID 175208777
CID 175208777
4-(3-amino-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)naphthalene-1,2-dione
CID 136819322
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247

Frequently Asked Questions

What is the IUPAC name of 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one?
The IUPAC name of 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one (CID 136677028) is 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one.
What is the SMILES notation for 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one?
The canonical SMILES for 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one is O=C1c2ccccc2-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5cc1c2[nH]5)C=C4)C=C3.
What is the InChIKey of 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one?
The InChIKey is AJESSILBQNPDMU-FJTIKLBISA-N. The full InChI is InChI=1S/C45H28N4O/c50-45-31-19-11-10-18-30(31)43-38-25-24-36(48-38)41(28-14-6-2-7-15-28)34-21-20-33(46-34)40(27-12-4-1-5-13-27)35-22-23-37(47-35)42(29-16-8-3-9-17-29)39-26-32(45)44(43)49-39/h1-26,46,49H/b40-33-,40-35-,41-34-,41-36-,42-37-,42-39-,43-38-.
What are the key properties of 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one?
14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one has a molecular weight of 640.75 g/mol, XLogP of 10.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one is sourced from PubChem (CID 136677028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).