(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C27H20Cl2N+ — CID 10099610

IUPAC(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESClc1ccc(C2(c3ccc(Cl)cc3)C[C@@H]3c4ccccc4[C@H]2c2cccc[n+]23)cc1
InChIInChI=1S/C27H20Cl2N/c28-20-12-8-18(9-13-20)27(19-10-14-21(29)15-11-19)17-25-22-5-1-2-6-23(22)26(27)24-7-3-4-16-30(24)25/h1-16,25-26H,17H2/q+1/t25-,26+/m1/s1
InChIKeyODRBAJLZAAFLGG-FTJBHMTQSA-N
MW429.37 g/mol
LogP6.71
Rot. Bonds2

About (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 10099610) has the molecular formula C27H20Cl2N+ and a molecular weight of 429.37 g/mol. Its IUPAC name is (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID10099610
Molecular FormulaC27H20Cl2N+
Molecular Weight429.37 g/mol
Exact Mass428.10
IUPAC Name(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESClc1ccc(C2(c3ccc(Cl)cc3)C[C@@H]3c4ccccc4[C@H]2c2cccc[n+]23)cc1
InChIInChI=1S/C27H20Cl2N/c28-20-12-8-18(9-13-20)27(19-10-14-21(29)15-11-19)17-25-22-5-1-2-6-23(22)26(27)24-7-3-4-16-30(24)25/h1-16,25-26H,17H2/q+1/t25-,26+/m1/s1
InChIKeyODRBAJLZAAFLGG-FTJBHMTQSA-N
XLogP6.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 10099610) is (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is Clc1ccc(C2(c3ccc(Cl)cc3)C[C@@H]3c4ccccc4[C@H]2c2cccc[n+]23)cc1.
What is the InChIKey of (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is ODRBAJLZAAFLGG-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H20Cl2N/c28-20-12-8-18(9-13-20)27(19-10-14-21(29)15-11-19)17-25-22-5-1-2-6-23(22)26(27)24-7-3-4-16-30(24)25/h1-16,25-26H,17H2/q+1/t25-,26+/m1/s1.
What are the key properties of (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
(1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 429.37 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-16,16-bis(4-chlorophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 10099610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).