CID 154600625

C42H35IrN5O-2 — CID 154600625

IUPAC—
SMILESCCCCCCc1ccnc(-c2ccn[n-]2)c1.Cn1ccnc1-c1[c-]ccc2c1oc1cc3c4ccccc4c4ccccc4c3cc12.[Ir]
InChIInChI=1S/C28H17N2O.C14H18N3.Ir/c1-30-14-13-29-28(30)22-12-6-11-21-25-15-23-19-9-4-2-7-17(19)18-8-3-5-10-20(18)24(23)16-26(25)31-27(21)22;1-2-3-4-5-6-12-7-9-15-14(11-12)13-8-10-16-17-13;/h2-11,13-16H,1H3;7-11H,2-6H2,1H3;/q2*-1;
InChIKeyBZTMQXYYHJFVIP-UHFFFAOYSA-N
MW817.99 g/mol
LogP10.47
Rot. Bonds7

About CID 154600625

CID 154600625 (PubChem CID 154600625) has the molecular formula C42H35IrN5O-2 and a molecular weight of 817.99 g/mol.

Molecular Properties

Compound NameCID 154600625
PubChem CID154600625
Molecular FormulaC42H35IrN5O-2
Molecular Weight817.99 g/mol
Exact Mass818.25
IUPAC Name—
SMILESCCCCCCc1ccnc(-c2ccn[n-]2)c1.Cn1ccnc1-c1[c-]ccc2c1oc1cc3c4ccccc4c4ccccc4c3cc12.[Ir]
InChIInChI=1S/C28H17N2O.C14H18N3.Ir/c1-30-14-13-29-28(30)22-12-6-11-21-25-15-23-19-9-4-2-7-17(19)18-8-3-5-10-20(18)24(23)16-26(25)31-27(21)22;1-2-3-4-5-6-12-7-9-15-14(11-12)13-8-10-16-17-13;/h2-11,13-16H,1H3;7-11H,2-6H2,1H3;/q2*-1;
InChIKeyBZTMQXYYHJFVIP-UHFFFAOYSA-N
XLogP10.47
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 154600625?
The IUPAC name of CID 154600625 (CID 154600625) is not available.
What is the SMILES notation for CID 154600625?
The canonical SMILES for CID 154600625 is CCCCCCc1ccnc(-c2ccn[n-]2)c1.Cn1ccnc1-c1[c-]ccc2c1oc1cc3c4ccccc4c4ccccc4c3cc12.[Ir].
What is the InChIKey of CID 154600625?
The InChIKey is BZTMQXYYHJFVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N2O.C14H18N3.Ir/c1-30-14-13-29-28(30)22-12-6-11-21-25-15-23-19-9-4-2-7-17(19)18-8-3-5-10-20(18)24(23)16-26(25)31-27(21)22;1-2-3-4-5-6-12-7-9-15-14(11-12)13-8-10-16-17-13;/h2-11,13-16H,1H3;7-11H,2-6H2,1H3;/q2*-1;.
What are the key properties of CID 154600625?
CID 154600625 has a molecular weight of 817.99 g/mol, XLogP of 10.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600625 is sourced from PubChem (CID 154600625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).