CID 171438435

C75H62IrN3O — CID 171438435

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1C1C=CN=C1c1[c-]ccc2c1oc1cc3c(ccc4ccccc43)cc12.[Ir+3].[c-]1ccccc1-c1cc(CCc2ccccc2Cc2ccccc2CCc2cc[c-]c(-c3ccccn3)c2)ccn1
InChIInChI=1S/C39H32N2.C36H30NO.Ir/c1-2-14-34(15-3-1)39-28-31(24-26-41-39)21-23-33-13-5-7-17-36(33)29-35-16-6-4-12-32(35)22-20-30-11-10-18-37(27-30)38-19-8-9-25-40-38;1-21(2)25-11-7-12-26(22(3)4)34(25)29-17-18-37-35(29)30-14-8-13-28-32-19-24-16-15-23-9-5-6-10-27(23)31(24)20-33(32)38-36(28)30;/h1-14,16-17,19,24-28H,20-23,29H2;5-13,15-22,29H,1-4H3;/q-2;-1;+3
InChIKeyQGVKUCIYCYTXSY-UHFFFAOYSA-N
MW1213.56 g/mol
LogP18.61
Rot. Bonds14

About CID 171438435

CID 171438435 (PubChem CID 171438435) has the molecular formula C75H62IrN3O and a molecular weight of 1213.56 g/mol.

Molecular Properties

Compound NameCID 171438435
PubChem CID171438435
Molecular FormulaC75H62IrN3O
Molecular Weight1213.56 g/mol
Exact Mass1213.45
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1C1C=CN=C1c1[c-]ccc2c1oc1cc3c(ccc4ccccc43)cc12.[Ir+3].[c-]1ccccc1-c1cc(CCc2ccccc2Cc2ccccc2CCc2cc[c-]c(-c3ccccn3)c2)ccn1
InChIInChI=1S/C39H32N2.C36H30NO.Ir/c1-2-14-34(15-3-1)39-28-31(24-26-41-39)21-23-33-13-5-7-17-36(33)29-35-16-6-4-12-32(35)22-20-30-11-10-18-37(27-30)38-19-8-9-25-40-38;1-21(2)25-11-7-12-26(22(3)4)34(25)29-17-18-37-35(29)30-14-8-13-28-32-19-24-16-15-23-9-5-6-10-27(23)31(24)20-33(32)38-36(28)30;/h1-14,16-17,19,24-28H,20-23,29H2;5-13,15-22,29H,1-4H3;/q-2;-1;+3
InChIKeyQGVKUCIYCYTXSY-UHFFFAOYSA-N
XLogP18.61
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.56
LogP ≤ 518.61
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171438435?
The IUPAC name of CID 171438435 (CID 171438435) is not available.
What is the SMILES notation for CID 171438435?
The canonical SMILES for CID 171438435 is CC(C)c1cccc(C(C)C)c1C1C=CN=C1c1[c-]ccc2c1oc1cc3c(ccc4ccccc43)cc12.[Ir+3].[c-]1ccccc1-c1cc(CCc2ccccc2Cc2ccccc2CCc2cc[c-]c(-c3ccccn3)c2)ccn1.
What is the InChIKey of CID 171438435?
The InChIKey is QGVKUCIYCYTXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2.C36H30NO.Ir/c1-2-14-34(15-3-1)39-28-31(24-26-41-39)21-23-33-13-5-7-17-36(33)29-35-16-6-4-12-32(35)22-20-30-11-10-18-37(27-30)38-19-8-9-25-40-38;1-21(2)25-11-7-12-26(22(3)4)34(25)29-17-18-37-35(29)30-14-8-13-28-32-19-24-16-15-23-9-5-6-10-27(23)31(24)20-33(32)38-36(28)30;/h1-14,16-17,19,24-28H,20-23,29H2;5-13,15-22,29H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 171438435?
CID 171438435 has a molecular weight of 1213.56 g/mol, XLogP of 18.61, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171438435 is sourced from PubChem (CID 171438435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).