19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione

C34H14Cl2O2 — CID 14884

IUPAC19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione
SMILESO=C1c2ccccc2-c2c(Cl)cc3c4ccc5c6c(c(Cl)cc(c7ccc1c2c73)c64)-c1ccccc1C5=O
InChIInChI=1S/C34H14Cl2O2/c35-25-13-23-18-10-12-22-32-28(18)24(14-26(36)30(32)16-6-2-4-8-20(16)34(22)38)17-9-11-21-31(27(17)23)29(25)15-5-1-3-7-19(15)33(21)37/h1-14H
InChIKeyKOTVVDDZWMCZBT-UHFFFAOYSA-N
MW525.39 g/mol
LogP9.47
Rot. Bonds

About 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione

19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione (PubChem CID 14884) has the molecular formula C34H14Cl2O2 and a molecular weight of 525.39 g/mol. Its IUPAC name is 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione.

Molecular Properties

Compound Name19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione
PubChem CID14884
Molecular FormulaC34H14Cl2O2
Molecular Weight525.39 g/mol
Exact Mass524.04
IUPAC Name19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione
SMILESO=C1c2ccccc2-c2c(Cl)cc3c4ccc5c6c(c(Cl)cc(c7ccc1c2c73)c64)-c1ccccc1C5=O
InChIInChI=1S/C34H14Cl2O2/c35-25-13-23-18-10-12-22-32-28(18)24(14-26(36)30(32)16-6-2-4-8-20(16)34(22)38)17-9-11-21-31(27(17)23)29(25)15-5-1-3-7-19(15)33(21)37/h1-14H
InChIKeyKOTVVDDZWMCZBT-UHFFFAOYSA-N
XLogP9.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione?
The IUPAC name of 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione (CID 14884) is 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione.
What is the SMILES notation for 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione?
The canonical SMILES for 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione is O=C1c2ccccc2-c2c(Cl)cc3c4ccc5c6c(c(Cl)cc(c7ccc1c2c73)c64)-c1ccccc1C5=O.
What is the InChIKey of 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione?
The InChIKey is KOTVVDDZWMCZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14Cl2O2/c35-25-13-23-18-10-12-22-32-28(18)24(14-26(36)30(32)16-6-2-4-8-20(16)34(22)38)17-9-11-21-31(27(17)23)29(25)15-5-1-3-7-19(15)33(21)37/h1-14H.
What are the key properties of 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione?
19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione has a molecular weight of 525.39 g/mol, XLogP of 9.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione is sourced from PubChem (CID 14884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).