CID 177270857

C64H57IrN5O2-2 — CID 177270857

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C49H41N4O2.C15H16N.Ir/c1-27(2)35-24-31(29-14-9-8-10-15-29)25-36(28(3)4)44(35)53-45-32-17-12-11-16-30(32)20-21-39(45)51-47(53)34-19-13-18-33-42-41(54-46(33)34)26-37-38(50-42)22-23-40-43(37)52-48(55-40)49(5,6)7;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWEYILSCKWTXBNV-UHFFFAOYSA-N
MW1120.41 g/mol
LogP17.29
Rot. Bonds6

About CID 177270857

CID 177270857 (PubChem CID 177270857) has the molecular formula C64H57IrN5O2-2 and a molecular weight of 1120.41 g/mol.

Molecular Properties

Compound NameCID 177270857
PubChem CID177270857
Molecular FormulaC64H57IrN5O2-2
Molecular Weight1120.41 g/mol
Exact Mass1120.42
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C49H41N4O2.C15H16N.Ir/c1-27(2)35-24-31(29-14-9-8-10-15-29)25-36(28(3)4)44(35)53-45-32-17-12-11-16-30(32)20-21-39(45)51-47(53)34-19-13-18-33-42-41(54-46(33)34)26-37-38(50-42)22-23-40-43(37)52-48(55-40)49(5,6)7;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWEYILSCKWTXBNV-UHFFFAOYSA-N
XLogP17.29
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.41
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 177270857 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752028
CID 171461717
CID 171461717
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
CID 176817504
CID 176817504
6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
CID 177270858
CID 176624390
CID 176624390
CID 176817338
CID 176817338
CID 176624392
CID 176624392
CID 176624428
CID 176624428
CID 176823422
CID 176823422
CID 176817330
CID 176817330
CID 177303221
CID 177303221

Frequently Asked Questions

What is the IUPAC name of CID 177270857?
The IUPAC name of CID 177270857 (CID 177270857) is not available.
What is the SMILES notation for CID 177270857?
The canonical SMILES for CID 177270857 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5oc(C(C)(C)C)nc54)nc23)nc2ccc3ccccc3c21.[Ir].
What is the InChIKey of CID 177270857?
The InChIKey is WEYILSCKWTXBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N4O2.C15H16N.Ir/c1-27(2)35-24-31(29-14-9-8-10-15-29)25-36(28(3)4)44(35)53-45-32-17-12-11-16-30(32)20-21-39(45)51-47(53)34-19-13-18-33-42-41(54-46(33)34)26-37-38(50-42)22-23-40-43(37)52-48(55-40)49(5,6)7;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 177270857?
CID 177270857 has a molecular weight of 1120.41 g/mol, XLogP of 17.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177270857 is sourced from PubChem (CID 177270857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).