23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one

C34H15Cl3O — CID 156704712

IUPAC23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one
SMILESO=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1cc(Cl)c(Cl)c(Cl)c1C5
InChIInChI=1S/C34H15Cl3O/c35-27-14-25-22-10-9-19-21-11-12-24-31-17(16-3-1-2-4-23(16)34(24)38)7-8-20(30(21)31)18-6-5-15(28(22)29(18)19)13-26(25)32(36)33(27)37/h1-12,14H,13H2
InChIKeyGEDNYTWLSCHGOC-UHFFFAOYSA-N
MW545.85 g/mol
LogP10.48
Rot. Bonds

About 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one

23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one (PubChem CID 156704712) has the molecular formula C34H15Cl3O and a molecular weight of 545.85 g/mol. Its IUPAC name is 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one.

Molecular Properties

Compound Name23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one
PubChem CID156704712
Molecular FormulaC34H15Cl3O
Molecular Weight545.85 g/mol
Exact Mass544.02
IUPAC Name23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one
SMILESO=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1cc(Cl)c(Cl)c(Cl)c1C5
InChIInChI=1S/C34H15Cl3O/c35-27-14-25-22-10-9-19-21-11-12-24-31-17(16-3-1-2-4-23(16)34(24)38)7-8-20(30(21)31)18-6-5-15(28(22)29(18)19)13-26(25)32(36)33(27)37/h1-12,14H,13H2
InChIKeyGEDNYTWLSCHGOC-UHFFFAOYSA-N
XLogP10.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one?
The IUPAC name of 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one (CID 156704712) is 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one.
What is the SMILES notation for 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one?
The canonical SMILES for 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one is O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1cc(Cl)c(Cl)c(Cl)c1C5.
What is the InChIKey of 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one?
The InChIKey is GEDNYTWLSCHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H15Cl3O/c35-27-14-25-22-10-9-19-21-11-12-24-31-17(16-3-1-2-4-23(16)34(24)38)7-8-20(30(21)31)18-6-5-15(28(22)29(18)19)13-26(25)32(36)33(27)37/h1-12,14H,13H2.
What are the key properties of 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one?
23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one has a molecular weight of 545.85 g/mol, XLogP of 10.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one is sourced from PubChem (CID 156704712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).