CID 71561191

C30H22ClNO2 — CID 71561191

IUPAC—
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C30H22ClNO2/c1-32-17-25(18-12-14-21(31)15-13-18)29(16-20-6-2-3-9-22(20)27(29)33)30(32)24-11-5-8-19-7-4-10-23(26(19)24)28(30)34/h2-15,25H,16-17H2,1H3/t25-,29+,30+/m1/s1
InChIKeyOFJRBHNBHOFAFL-CPESWEKQSA-N
MW463.96 g/mol
LogP6.04
Rot. Bonds1

About CID 71561191

CID 71561191 (PubChem CID 71561191) has the molecular formula C30H22ClNO2 and a molecular weight of 463.96 g/mol.

Molecular Properties

Compound NameCID 71561191
PubChem CID71561191
Molecular FormulaC30H22ClNO2
Molecular Weight463.96 g/mol
Exact Mass463.13
IUPAC Name—
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C30H22ClNO2/c1-32-17-25(18-12-14-21(31)15-13-18)29(16-20-6-2-3-9-22(20)27(29)33)30(32)24-11-5-8-19-7-4-10-23(26(19)24)28(30)34/h2-15,25H,16-17H2,1H3/t25-,29+,30+/m1/s1
InChIKeyOFJRBHNBHOFAFL-CPESWEKQSA-N
XLogP6.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 71561191?
The IUPAC name of CID 71561191 (CID 71561191) is not available.
What is the SMILES notation for CID 71561191?
The canonical SMILES for CID 71561191 is CN1C[C@H](c2ccc(Cl)cc2)[C@]2(Cc3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 71561191?
The InChIKey is OFJRBHNBHOFAFL-CPESWEKQSA-N. The full InChI is InChI=1S/C30H22ClNO2/c1-32-17-25(18-12-14-21(31)15-13-18)29(16-20-6-2-3-9-22(20)27(29)33)30(32)24-11-5-8-19-7-4-10-23(26(19)24)28(30)34/h2-15,25H,16-17H2,1H3/t25-,29+,30+/m1/s1.
What are the key properties of CID 71561191?
CID 71561191 has a molecular weight of 463.96 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71561191 is sourced from PubChem (CID 71561191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).