CID 153299135

C40H38IrN5 — CID 153299135

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cn2c3cc4c(ccn4C)cc3c3ccc[c-]c3c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3]
InChIInChI=1S/C30H28N3.C10H10N2.Ir/c1-18(2)21-11-8-12-22(19(3)4)29(21)26-17-33-28-16-27-20(13-14-32(27)5)15-25(28)23-9-6-7-10-24(23)30(33)31-26;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h6-9,11-19H,1-5H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyZAEMYGZMCPSJKI-UHFFFAOYSA-N
MW781.00 g/mol
LogP9.67
Rot. Bonds4

About CID 153299135

CID 153299135 (PubChem CID 153299135) has the molecular formula C40H38IrN5 and a molecular weight of 781.00 g/mol.

Molecular Properties

Compound NameCID 153299135
PubChem CID153299135
Molecular FormulaC40H38IrN5
Molecular Weight781.00 g/mol
Exact Mass781.28
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cn2c3cc4c(ccn4C)cc3c3ccc[c-]c3c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3]
InChIInChI=1S/C30H28N3.C10H10N2.Ir/c1-18(2)21-11-8-12-22(19(3)4)29(21)26-17-33-28-16-27-20(13-14-32(27)5)15-25(28)23-9-6-7-10-24(23)30(33)31-26;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h6-9,11-19H,1-5H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyZAEMYGZMCPSJKI-UHFFFAOYSA-N
XLogP9.67
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 153299135?
The IUPAC name of CID 153299135 (CID 153299135) is not available.
What is the SMILES notation for CID 153299135?
The canonical SMILES for CID 153299135 is CC(C)c1cccc(C(C)C)c1-c1cn2c3cc4c(ccn4C)cc3c3ccc[c-]c3c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].
What is the InChIKey of CID 153299135?
The InChIKey is ZAEMYGZMCPSJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N3.C10H10N2.Ir/c1-18(2)21-11-8-12-22(19(3)4)29(21)26-17-33-28-16-27-20(13-14-32(27)5)15-25(28)23-9-6-7-10-24(23)30(33)31-26;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h6-9,11-19H,1-5H3;2-5,7-9H,1H3;/q-1;-2;+3.
What are the key properties of CID 153299135?
CID 153299135 has a molecular weight of 781.00 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153299135 is sourced from PubChem (CID 153299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).