CID 153310558

C62H58IrN5O2 — CID 153310558

IUPAC—
SMILESCc1ccc2c(n1)oc1c3[c-]cc(c12)CCCCCCc1ccc(nc1)-c1[c-]cc(c2c1oc1ncccc12)CCCCCCc1ccc(nc1)-c1[c-]cc(cc1)CCCCCCc1ccc-3nc1.[Ir+3]
InChIInChI=1S/C62H58N5O2.Ir/c1-42-22-32-53-58-49-20-13-7-5-11-18-46-26-36-55(65-40-46)50-33-30-48(57-52-21-14-38-63-61(52)68-59(50)57)19-12-6-4-10-16-44-25-35-54(64-39-44)47-28-23-43(24-29-47)15-8-2-3-9-17-45-27-37-56(66-41-45)51(34-31-49)60(58)69-62(53)67-42;/h14,21-28,30-32,35-41H,2-13,15-20H2,1H3;/q-3;+3
InChIKeyNENIBCRHZFFMLX-UHFFFAOYSA-N
MW1097.40 g/mol
LogP15.52
Rot. Bonds

About CID 153310558

CID 153310558 (PubChem CID 153310558) has the molecular formula C62H58IrN5O2 and a molecular weight of 1097.40 g/mol.

Molecular Properties

Compound NameCID 153310558
PubChem CID153310558
Molecular FormulaC62H58IrN5O2
Molecular Weight1097.40 g/mol
Exact Mass1097.42
IUPAC Name—
SMILESCc1ccc2c(n1)oc1c3[c-]cc(c12)CCCCCCc1ccc(nc1)-c1[c-]cc(c2c1oc1ncccc12)CCCCCCc1ccc(nc1)-c1[c-]cc(cc1)CCCCCCc1ccc-3nc1.[Ir+3]
InChIInChI=1S/C62H58N5O2.Ir/c1-42-22-32-53-58-49-20-13-7-5-11-18-46-26-36-55(65-40-46)50-33-30-48(57-52-21-14-38-63-61(52)68-59(50)57)19-12-6-4-10-16-44-25-35-54(64-39-44)47-28-23-43(24-29-47)15-8-2-3-9-17-45-27-37-56(66-41-45)51(34-31-49)60(58)69-62(53)67-42;/h14,21-28,30-32,35-41H,2-13,15-20H2,1H3;/q-3;+3
InChIKeyNENIBCRHZFFMLX-UHFFFAOYSA-N
XLogP15.52
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.40
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153310558?
The IUPAC name of CID 153310558 (CID 153310558) is not available.
What is the SMILES notation for CID 153310558?
The canonical SMILES for CID 153310558 is Cc1ccc2c(n1)oc1c3[c-]cc(c12)CCCCCCc1ccc(nc1)-c1[c-]cc(c2c1oc1ncccc12)CCCCCCc1ccc(nc1)-c1[c-]cc(cc1)CCCCCCc1ccc-3nc1.[Ir+3].
What is the InChIKey of CID 153310558?
The InChIKey is NENIBCRHZFFMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N5O2.Ir/c1-42-22-32-53-58-49-20-13-7-5-11-18-46-26-36-55(65-40-46)50-33-30-48(57-52-21-14-38-63-61(52)68-59(50)57)19-12-6-4-10-16-44-25-35-54(64-39-44)47-28-23-43(24-29-47)15-8-2-3-9-17-45-27-37-56(66-41-45)51(34-31-49)60(58)69-62(53)67-42;/h14,21-28,30-32,35-41H,2-13,15-20H2,1H3;/q-3;+3.
What are the key properties of CID 153310558?
CID 153310558 has a molecular weight of 1097.40 g/mol, XLogP of 15.52, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153310558 is sourced from PubChem (CID 153310558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).