24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one

C29H16Cl4O — CID 58676573

IUPAC24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one
SMILESO=C1C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12
InChIInChI=1S/C29H16Cl4O/c30-25-26(31)29(33)24-22-18-10-14-6-2-1-5-13(14)9-17(18)21(23(24)28(25,32)27(29)34)19-11-15-7-3-4-8-16(15)12-20(19)22/h1-12,21-24H
InChIKeyFPHBVARODAOVEN-UHFFFAOYSA-N
MW522.26 g/mol
LogP8.06
Rot. Bonds

About 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one

24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one (PubChem CID 58676573) has the molecular formula C29H16Cl4O and a molecular weight of 522.26 g/mol. Its IUPAC name is 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one.

Molecular Properties

Compound Name24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one
PubChem CID58676573
Molecular FormulaC29H16Cl4O
Molecular Weight522.26 g/mol
Exact Mass520.00
IUPAC Name24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one
SMILESO=C1C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12
InChIInChI=1S/C29H16Cl4O/c30-25-26(31)29(33)24-22-18-10-14-6-2-1-5-13(14)9-17(18)21(23(24)28(25,32)27(29)34)19-11-15-7-3-4-8-16(15)12-20(19)22/h1-12,21-24H
InChIKeyFPHBVARODAOVEN-UHFFFAOYSA-N
XLogP8.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.26
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one with MolForge

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Related Compounds

heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione
CID 58291612
(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione
CID 50941432
octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione
CID 75586920
hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,15,19,21,23-nonaene-14,17-dione
CID 139244724
bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)
CID 139145378
17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione
CID 58855036
(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene
CID 101040367
tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582
24,24-dichloro-23-thiahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaene
CID 102168830
(1S,16R)-hexacyclo[14.6.2.02,15.04,13.06,11.017,22]tetracosa-2,4,6,8,10,12,14,17,19,21-decaene-23,24-diol
CID 57387958
23-oxahexacyclo[10.10.2.02,11.04,9.013,22.015,20]tetracosa-2,4,6,8,10,13,15,17,19,21-decaen-24-one
CID 70790467
benzo[g][2,3]benzodioxine-1,4-dione
CID 164673026

Frequently Asked Questions

What is the IUPAC name of 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one?
The IUPAC name of 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one (CID 58676573) is 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one.
What is the SMILES notation for 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one?
The canonical SMILES for 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one is O=C1C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12.
What is the InChIKey of 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one?
The InChIKey is FPHBVARODAOVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Cl4O/c30-25-26(31)29(33)24-22-18-10-14-6-2-1-5-13(14)9-17(18)21(23(24)28(25,32)27(29)34)19-11-15-7-3-4-8-16(15)12-20(19)22/h1-12,21-24H.
What are the key properties of 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one?
24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one has a molecular weight of 522.26 g/mol, XLogP of 8.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one is sourced from PubChem (CID 58676573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).