CID 177303216

C66H59IrN3OS-2 — CID 177303216

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3cc(C(C)(C)C)sc3c21.[Ir]
InChIInChI=1S/C51H43N2OS.C15H16N.Ir/c1-29(2)39-25-35(31-14-9-8-10-15-31)26-40(30(3)4)46(39)53-47-43(23-22-34-27-45(51(5,6)7)55-49(34)47)52-50(53)38-19-13-18-37-42-24-33-21-20-32-16-11-12-17-36(32)41(33)28-44(42)54-48(37)38;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-30H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyXPWHXJBTKAYRTJ-UHFFFAOYSA-N
MW1134.50 g/mol
LogP18.97
Rot. Bonds6

About CID 177303216

CID 177303216 (PubChem CID 177303216) has the molecular formula C66H59IrN3OS-2 and a molecular weight of 1134.50 g/mol.

Molecular Properties

Compound NameCID 177303216
PubChem CID177303216
Molecular FormulaC66H59IrN3OS-2
Molecular Weight1134.50 g/mol
Exact Mass1134.40
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3cc(C(C)(C)C)sc3c21.[Ir]
InChIInChI=1S/C51H43N2OS.C15H16N.Ir/c1-29(2)39-25-35(31-14-9-8-10-15-31)26-40(30(3)4)46(39)53-47-43(23-22-34-27-45(51(5,6)7)55-49(34)47)52-50(53)38-19-13-18-37-42-24-33-21-20-32-16-11-12-17-36(32)41(33)28-44(42)54-48(37)38;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-30H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyXPWHXJBTKAYRTJ-UHFFFAOYSA-N
XLogP18.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.50
LogP ≤ 518.97
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 177303216?
The IUPAC name of CID 177303216 (CID 177303216) is not available.
What is the SMILES notation for CID 177303216?
The canonical SMILES for CID 177303216 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3cc(C(C)(C)C)sc3c21.[Ir].
What is the InChIKey of CID 177303216?
The InChIKey is XPWHXJBTKAYRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N2OS.C15H16N.Ir/c1-29(2)39-25-35(31-14-9-8-10-15-31)26-40(30(3)4)46(39)53-47-43(23-22-34-27-45(51(5,6)7)55-49(34)47)52-50(53)38-19-13-18-37-42-24-33-21-20-32-16-11-12-17-36(32)41(33)28-44(42)54-48(37)38;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-30H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 177303216?
CID 177303216 has a molecular weight of 1134.50 g/mol, XLogP of 18.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303216 is sourced from PubChem (CID 177303216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).