CID 153483324

C47H41IrN5-4 — CID 153483324

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1C1[N-]c2c(c3cc4cnccc4cc3c3ccc[c-]c23)N1C.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir]
InChIInChI=1S/C31H29N3.C16H12N2.Ir/c1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;/h6-9,11-19,31H,1-5H3;2-8,10-11H,1H3;/q2*-2;
InChIKeyUGBIJJBIQAUNLV-UHFFFAOYSA-N
MW868.10 g/mol
LogP12.08
Rot. Bonds3

About CID 153483324

CID 153483324 (PubChem CID 153483324) has the molecular formula C47H41IrN5-4 and a molecular weight of 868.10 g/mol.

Molecular Properties

Compound NameCID 153483324
PubChem CID153483324
Molecular FormulaC47H41IrN5-4
Molecular Weight868.10 g/mol
Exact Mass868.30
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1C1[N-]c2c(c3cc4cnccc4cc3c3ccc[c-]c23)N1C.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir]
InChIInChI=1S/C31H29N3.C16H12N2.Ir/c1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;/h6-9,11-19,31H,1-5H3;2-8,10-11H,1H3;/q2*-2;
InChIKeyUGBIJJBIQAUNLV-UHFFFAOYSA-N
XLogP12.08
TPSA36.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.10
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153483324?
The IUPAC name of CID 153483324 (CID 153483324) is not available.
What is the SMILES notation for CID 153483324?
The canonical SMILES for CID 153483324 is CC(C)c1cccc(C(C)C)c1C1[N-]c2c(c3cc4cnccc4cc3c3ccc[c-]c23)N1C.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir].
What is the InChIKey of CID 153483324?
The InChIKey is UGBIJJBIQAUNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3.C16H12N2.Ir/c1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;/h6-9,11-19,31H,1-5H3;2-8,10-11H,1H3;/q2*-2;.
What are the key properties of CID 153483324?
CID 153483324 has a molecular weight of 868.10 g/mol, XLogP of 12.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153483324 is sourced from PubChem (CID 153483324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).