18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C22H13Cl — CID 89117403

IUPAC18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
SMILESClc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1
InChIInChI=1S/C22H13Cl/c23-18-7-10-19-17(12-18)6-9-21-20(19)8-5-16-11-14-3-1-2-4-15(14)13-22(16)21/h1-13H
InChIKeyASXWVVWHRAVIAQ-UHFFFAOYSA-N
MW312.80 g/mol
LogP6.95
Rot. Bonds

About 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 89117403) has the molecular formula C22H13Cl and a molecular weight of 312.80 g/mol. Its IUPAC name is 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

Compound Name18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
PubChem CID89117403
Molecular FormulaC22H13Cl
Molecular Weight312.80 g/mol
Exact Mass312.07
IUPAC Name18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
SMILESClc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1
InChIInChI=1S/C22H13Cl/c23-18-7-10-19-17(12-18)6-9-21-20(19)8-5-16-11-14-3-1-2-4-15(14)13-22(16)21/h1-13H
InChIKeyASXWVVWHRAVIAQ-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.80
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 23367240
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
2,6-dichlorophenanthrene
CID 123290984
2-chloronaphthalene;naphthalene
CID 159169098
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
benzo[a]anthracene;hydrobromide
CID 159787028
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
CID 89280620

Frequently Asked Questions

What is the IUPAC name of 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The IUPAC name of 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 89117403) is 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.
What is the SMILES notation for 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The canonical SMILES for 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is Clc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1.
What is the InChIKey of 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The InChIKey is ASXWVVWHRAVIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl/c23-18-7-10-19-17(12-18)6-9-21-20(19)8-5-16-11-14-3-1-2-4-15(14)13-22(16)21/h1-13H.
What are the key properties of 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 312.80 g/mol, XLogP of 6.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 89117403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).