CID 24853985

C33H39IrN2+ — CID 24853985

IUPAC—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.Cc1cc(C)c([N-][C@@H](c2ccccc2)[C@@H]([NH-])c2ccccc2)c(C)c1.[Ir+3]
InChIInChI=1S/C23H24N2.C10H15.Ir/c1-16-14-17(2)22(18(3)15-16)25-23(20-12-8-5-9-13-20)21(24)19-10-6-4-7-11-19;1-6-7(2)9(4)10(5)8(6)3;/h4-15,21,23-24H,1-3H3;1-5H3;/q-2;;+3/t21-,23-;;/m0../s1
InChIKeyDGWYCWRCGXFYBY-CPTHQKRGSA-N
MW655.91 g/mol
LogP10.12
Rot. Bonds5

About CID 24853985

CID 24853985 (PubChem CID 24853985) has the molecular formula C33H39IrN2+ and a molecular weight of 655.91 g/mol.

Molecular Properties

Compound NameCID 24853985
PubChem CID24853985
Molecular FormulaC33H39IrN2+
Molecular Weight655.91 g/mol
Exact Mass656.27
IUPAC Name—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.Cc1cc(C)c([N-][C@@H](c2ccccc2)[C@@H]([NH-])c2ccccc2)c(C)c1.[Ir+3]
InChIInChI=1S/C23H24N2.C10H15.Ir/c1-16-14-17(2)22(18(3)15-16)25-23(20-12-8-5-9-13-20)21(24)19-10-6-4-7-11-19;1-6-7(2)9(4)10(5)8(6)3;/h4-15,21,23-24H,1-3H3;1-5H3;/q-2;;+3/t21-,23-;;/m0../s1
InChIKeyDGWYCWRCGXFYBY-CPTHQKRGSA-N
XLogP10.12
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 24853985?
The IUPAC name of CID 24853985 (CID 24853985) is not available.
What is the SMILES notation for CID 24853985?
The canonical SMILES for CID 24853985 is C[C]1[C](C)[C](C)[C](C)[C]1C.Cc1cc(C)c([N-][C@@H](c2ccccc2)[C@@H]([NH-])c2ccccc2)c(C)c1.[Ir+3].
What is the InChIKey of CID 24853985?
The InChIKey is DGWYCWRCGXFYBY-CPTHQKRGSA-N. The full InChI is InChI=1S/C23H24N2.C10H15.Ir/c1-16-14-17(2)22(18(3)15-16)25-23(20-12-8-5-9-13-20)21(24)19-10-6-4-7-11-19;1-6-7(2)9(4)10(5)8(6)3;/h4-15,21,23-24H,1-3H3;1-5H3;/q-2;;+3/t21-,23-;;/m0../s1.
What are the key properties of CID 24853985?
CID 24853985 has a molecular weight of 655.91 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24853985 is sourced from PubChem (CID 24853985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).