CID 59359158

C37H21IrN4O2- — CID 59359158

IUPAC—
SMILESCc1cnc2c3[c-]cccc3c3oc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)nc3n12.[Ir]
InChIInChI=1S/C37H21N4O2.Ir/c1-21-20-38-35-27-11-3-2-10-26(27)34-36(40(21)35)39-37(43-34)22-14-16-32-28(18-22)29-19-23(15-17-33(29)42-32)41-30-12-6-4-8-24(30)25-9-5-7-13-31(25)41;/h2-10,12-20H,1H3;/q-1;
InChIKeyGEQIHQFTNZJEIR-UHFFFAOYSA-N
MW745.82 g/mol
LogP9.40
Rot. Bonds2

About CID 59359158

CID 59359158 (PubChem CID 59359158) has the molecular formula C37H21IrN4O2- and a molecular weight of 745.82 g/mol.

Molecular Properties

Compound NameCID 59359158
PubChem CID59359158
Molecular FormulaC37H21IrN4O2-
Molecular Weight745.82 g/mol
Exact Mass746.13
IUPAC Name—
SMILESCc1cnc2c3[c-]cccc3c3oc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)nc3n12.[Ir]
InChIInChI=1S/C37H21N4O2.Ir/c1-21-20-38-35-27-11-3-2-10-26(27)34-36(40(21)35)39-37(43-34)22-14-16-32-28(18-22)29-19-23(15-17-33(29)42-32)41-30-12-6-4-8-24(30)25-9-5-7-13-31(25)41;/h2-10,12-20H,1H3;/q-1;
InChIKeyGEQIHQFTNZJEIR-UHFFFAOYSA-N
XLogP9.40
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.82
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 59359158 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

9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 59348295
9-[16-(16-carbazol-9-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]carbazole
CID 59147197
9-[4-(8-carbazol-9-yldibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 89433730
3-(8-carbazol-9-yldibenzofuran-2-yl)-9-phenylcarbazole
CID 59348276
9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole;9-[8-[3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]phenyl]dibenzofuran-2-yl]carbazole
CID 158645763
3-[9-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 154593068
9-[8-(6-dibenzofuran-2-yl-2-pyridinyl)dibenzofuran-2-yl]carbazole
CID 89433742
3-[3-(3-phenylphenyl)phenyl]-9-[3-[8-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]carbazole
CID 118505153
3-pyridin-3-yl-9-(8-pyridin-3-yldibenzofuran-2-yl)carbazole
CID 163439035
9-[8-[3-(8-pyrido[3,4-b]indol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]pyrido[3,4-b]indole
CID 58038552
3-phenyl-9-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 89491924
3,6-bis(9-dibenzofuran-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 88594554

Frequently Asked Questions

What is the IUPAC name of CID 59359158?
The IUPAC name of CID 59359158 (CID 59359158) is not available.
What is the SMILES notation for CID 59359158?
The canonical SMILES for CID 59359158 is Cc1cnc2c3[c-]cccc3c3oc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)nc3n12.[Ir].
What is the InChIKey of CID 59359158?
The InChIKey is GEQIHQFTNZJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N4O2.Ir/c1-21-20-38-35-27-11-3-2-10-26(27)34-36(40(21)35)39-37(43-34)22-14-16-32-28(18-22)29-19-23(15-17-33(29)42-32)41-30-12-6-4-8-24(30)25-9-5-7-13-31(25)41;/h2-10,12-20H,1H3;/q-1;.
What are the key properties of CID 59359158?
CID 59359158 has a molecular weight of 745.82 g/mol, XLogP of 9.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359158 is sourced from PubChem (CID 59359158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).