(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene

C20H12Cl2 — CID 95564315

IUPAC(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
SMILESClc1cccc2c1[C@H]1c3ccccc3[C@@H]2c2c(Cl)cccc21
InChIInChI=1S/C20H12Cl2/c21-15-9-4-8-14-18-12-6-2-1-5-11(12)17(19(14)15)13-7-3-10-16(22)20(13)18/h1-10,17-18H/t17-,18-/m0/s1
InChIKeySMGNYOQMEWMUQN-ROUUACIJSA-N
MW323.22 g/mol
LogP5.98
Rot. Bonds

About (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene

(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene (PubChem CID 95564315) has the molecular formula C20H12Cl2 and a molecular weight of 323.22 g/mol. Its IUPAC name is (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
PubChem CID95564315
Molecular FormulaC20H12Cl2
Molecular Weight323.22 g/mol
Exact Mass322.03
IUPAC Name(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
SMILESClc1cccc2c1[C@H]1c3ccccc3[C@@H]2c2c(Cl)cccc21
InChIInChI=1S/C20H12Cl2/c21-15-9-4-8-14-18-12-6-2-1-5-11(12)17(19(14)15)13-7-3-10-16(22)20(13)18/h1-10,17-18H/t17-,18-/m0/s1
InChIKeySMGNYOQMEWMUQN-ROUUACIJSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.22
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
The IUPAC name of (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene (CID 95564315) is (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene.
What is the SMILES notation for (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
The canonical SMILES for (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene is Clc1cccc2c1[C@H]1c3ccccc3[C@@H]2c2c(Cl)cccc21.
What is the InChIKey of (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
The InChIKey is SMGNYOQMEWMUQN-ROUUACIJSA-N. The full InChI is InChI=1S/C20H12Cl2/c21-15-9-4-8-14-18-12-6-2-1-5-11(12)17(19(14)15)13-7-3-10-16(22)20(13)18/h1-10,17-18H/t17-,18-/m0/s1.
What are the key properties of (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene?
(1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene has a molecular weight of 323.22 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-3,10-dichloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene is sourced from PubChem (CID 95564315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).