2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene

C21H11Cl — CID 102485443

IUPAC2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene
SMILESClc1cc2c3c4c(ccc5c4c4c(ccc6c4c3c1C6)C5)C2
InChIInChI=1S/C21H11Cl/c22-15-8-13-6-11-2-1-9-5-10-3-4-12-7-14(15)21-19(12)17(10)16(9)18(11)20(13)21/h1-4,8H,5-7H2
InChIKeyXXISSCPKKDTBLI-UHFFFAOYSA-N
MW298.77 g/mol
LogP5.51
Rot. Bonds

About 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene

2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene (PubChem CID 102485443) has the molecular formula C21H11Cl and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene.

Molecular Properties

Compound Name2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene
PubChem CID102485443
Molecular FormulaC21H11Cl
Molecular Weight298.77 g/mol
Exact Mass298.05
IUPAC Name2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene
SMILESClc1cc2c3c4c(ccc5c4c4c(ccc6c4c3c1C6)C5)C2
InChIInChI=1S/C21H11Cl/c22-15-8-13-6-11-2-1-9-5-10-3-4-12-7-14(15)21-19(12)17(10)16(9)18(11)20(13)21/h1-4,8H,5-7H2
InChIKeyXXISSCPKKDTBLI-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.77
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene?
The IUPAC name of 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene (CID 102485443) is 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene.
What is the SMILES notation for 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene?
The canonical SMILES for 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene is Clc1cc2c3c4c(ccc5c4c4c(ccc6c4c3c1C6)C5)C2.
What is the InChIKey of 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene?
The InChIKey is XXISSCPKKDTBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl/c22-15-8-13-6-11-2-1-9-5-10-3-4-12-7-14(15)21-19(12)17(10)16(9)18(11)20(13)21/h1-4,8H,5-7H2.
What are the key properties of 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene?
2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene has a molecular weight of 298.77 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1,3,6(18),7,9(17),11(16),12,14,19-nonaene is sourced from PubChem (CID 102485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).