CID 161240097

C201H159Ir5N28 — CID 161240097

IUPAC—
SMILESCCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cncnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1nccnc12.CCc1cccc(CC)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cccnc3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cncnc3c3ccc[c-]c3c2n1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C28H22N3.C24H20N3.3C23H19N4.5C16H12N2.5Ir/c1-3-18-11-9-12-19(4-2)26(18)24-17-31-25-16-20-10-5-8-15-23(20)29-27(25)21-13-6-7-14-22(21)28(31)30-24;1-3-16-9-7-10-17(4-2)22(16)20-15-27-21-13-8-14-25-23(21)18-11-5-6-12-19(18)24(27)26-20;1-3-15-8-7-9-16(4-2)21(15)19-13-27-20-12-24-14-25-22(20)17-10-5-6-11-18(17)23(27)26-19;1-3-15-8-7-9-16(4-2)21(15)20-13-27-22-19(12-24-14-25-22)17-10-5-6-11-18(17)23(27)26-20;1-3-15-8-7-9-16(4-2)20(15)19-14-27-22(26-19)18-11-6-5-10-17(18)21-23(27)25-13-12-24-21;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h5-13,15-17H,3-4H2,1-2H3;5-11,13-15H,3-4H2,1-2H3;3*5-10,12-14H,3-4H2,1-2H3;5*2-8,10-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyXCRPNSCISXDRCY-UHFFFAOYSA-N
MW3927.76 g/mol
LogP44.15
Rot. Bonds15

About CID 161240097

CID 161240097 (PubChem CID 161240097) has the molecular formula C201H159Ir5N28 and a molecular weight of 3927.76 g/mol.

Molecular Properties

Compound NameCID 161240097
PubChem CID161240097
Molecular FormulaC201H159Ir5N28
Molecular Weight3927.76 g/mol
Exact Mass3929.14
IUPAC Name—
SMILESCCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cncnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1nccnc12.CCc1cccc(CC)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cccnc3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cncnc3c3ccc[c-]c3c2n1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C28H22N3.C24H20N3.3C23H19N4.5C16H12N2.5Ir/c1-3-18-11-9-12-19(4-2)26(18)24-17-31-25-16-20-10-5-8-15-23(20)29-27(25)21-13-6-7-14-22(21)28(31)30-24;1-3-16-9-7-10-17(4-2)22(16)20-15-27-21-13-8-14-25-23(21)18-11-5-6-12-19(18)24(27)26-20;1-3-15-8-7-9-16(4-2)21(15)19-13-27-20-12-24-14-25-22(20)17-10-5-6-11-18(17)23(27)26-19;1-3-15-8-7-9-16(4-2)21(15)20-13-27-22-19(12-24-14-25-22)17-10-5-6-11-18(17)23(27)26-20;1-3-15-8-7-9-16(4-2)20(15)19-14-27-22(26-19)18-11-6-5-10-17(18)21-23(27)25-13-12-24-21;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h5-13,15-17H,3-4H2,1-2H3;5-11,13-15H,3-4H2,1-2H3;3*5-10,12-14H,3-4H2,1-2H3;5*2-8,10-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyXCRPNSCISXDRCY-UHFFFAOYSA-N
XLogP44.15
TPSA222.02 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003927.76
LogP ≤ 544.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 161240097 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

CID 158217790
CID 158217790
CID 159560096
CID 159560096
CID 159822312
CID 159822312
CID 172504790
CID 172504790
CID 158774190
CID 158774190
CID 158469384
CID 158469384
CID 158240450
CID 158240450
CID 159231286
CID 159231286
CID 160513368
CID 160513368
CID 153299186
CID 153299186
CID 158275356
CID 158275356
CID 158417630
CID 158417630

Frequently Asked Questions

What is the IUPAC name of CID 161240097?
The IUPAC name of CID 161240097 (CID 161240097) is not available.
What is the SMILES notation for CID 161240097?
The canonical SMILES for CID 161240097 is CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cncnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1nccnc12.CCc1cccc(CC)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cccnc3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cncnc3c3ccc[c-]c3c2n1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 161240097?
The InChIKey is XCRPNSCISXDRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N3.C24H20N3.3C23H19N4.5C16H12N2.5Ir/c1-3-18-11-9-12-19(4-2)26(18)24-17-31-25-16-20-10-5-8-15-23(20)29-27(25)21-13-6-7-14-22(21)28(31)30-24;1-3-16-9-7-10-17(4-2)22(16)20-15-27-21-13-8-14-25-23(21)18-11-5-6-12-19(18)24(27)26-20;1-3-15-8-7-9-16(4-2)21(15)19-13-27-20-12-24-14-25-22(20)17-10-5-6-11-18(17)23(27)26-19;1-3-15-8-7-9-16(4-2)21(15)20-13-27-22-19(12-24-14-25-22)17-10-5-6-11-18(17)23(27)26-20;1-3-15-8-7-9-16(4-2)20(15)19-14-27-22(26-19)18-11-6-5-10-17(18)21-23(27)25-13-12-24-21;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h5-13,15-17H,3-4H2,1-2H3;5-11,13-15H,3-4H2,1-2H3;3*5-10,12-14H,3-4H2,1-2H3;5*2-8,10-11H,1H3;;;;;/q5*-1;5*-2;5*+3.
What are the key properties of CID 161240097?
CID 161240097 has a molecular weight of 3927.76 g/mol, XLogP of 44.15, 15 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161240097 is sourced from PubChem (CID 161240097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).