CID 140687864

C50H51IrN5O-2 — CID 140687864

IUPAC—
SMILESCc1cc(C)c(-c2cc3nc(C(C)(C)C)c[c-]c3c3nc4cc5c(cc4n23)C(C)(C)OC5(C)C)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C33H36N3O.C17H15N2.Ir/c1-18-13-19(2)29(20(3)14-18)27-17-24-21(11-12-28(34-24)31(4,5)6)30-35-25-15-22-23(16-26(25)36(27)30)33(9,10)37-32(22,7)8;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;/h12-17H,1-10H3;3-9,11-12H,1-2H3;/q2*-1;
InChIKeyIUTHAMVFFBVEBL-UHFFFAOYSA-N
MW930.21 g/mol
LogP12.18
Rot. Bonds3

About CID 140687864

CID 140687864 (PubChem CID 140687864) has the molecular formula C50H51IrN5O-2 and a molecular weight of 930.21 g/mol.

Molecular Properties

Compound NameCID 140687864
PubChem CID140687864
Molecular FormulaC50H51IrN5O-2
Molecular Weight930.21 g/mol
Exact Mass930.37
IUPAC Name—
SMILESCc1cc(C)c(-c2cc3nc(C(C)(C)C)c[c-]c3c3nc4cc5c(cc4n23)C(C)(C)OC5(C)C)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C33H36N3O.C17H15N2.Ir/c1-18-13-19(2)29(20(3)14-18)27-17-24-21(11-12-28(34-24)31(4,5)6)30-35-25-15-22-23(16-26(25)36(27)30)33(9,10)37-32(22,7)8;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;/h12-17H,1-10H3;3-9,11-12H,1-2H3;/q2*-1;
InChIKeyIUTHAMVFFBVEBL-UHFFFAOYSA-N
XLogP12.18
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.21
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-Tert-butyl-1,19-dimethyl-5,11,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene;16-tert-butyl-5,5,7,7-tetrafluoro-6-oxa-1,11,15-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene;ethane
CID 145697938
3-[1-[4-(hexan-3-yloxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]-9-phenyl-2H-carbazol-2-ide;iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 57894941
2-[3,5-Di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 58947547
9-Tert-butyl-1,6,19-trimethyl-22-oxa-5,7,10,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene
CID 89932853
7,7,9,9-Tetramethyl-8-oxa-3,13-diazaheptacyclo[13.10.1.02,13.04,12.06,10.016,21.022,26]hexacosa-1(25),2,4(12),5,10,14,16,18,20,22(26),23-undecaene
CID 89933037
9,14-Ditert-butyl-22-oxa-6,10,13,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,13.07,12]docosa-2(18),3,5,7,9,11,14,16-octaene
CID 89933092
16,20-Ditert-butyl-5,5,7,7-tetramethyl-6-oxa-1,11,15-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene
CID 89933135
6,10-Ditert-butyl-1,19-dimethyl-22-oxa-5,11,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene
CID 89933136
10-Tert-butyl-1,19-dimethyl-22-oxa-5,11,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene
CID 89933139
16,20-Ditert-butyl-5,5,7,7-tetraethyl-6-oxa-1,11,15,19-tetrazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene
CID 89933185
6,10-Ditert-butyl-1,19-dimethyl-22-oxa-5,7,11,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene
CID 89933186
10-Tert-butyl-1,19-dimethyl-22-oxa-5,9,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene
CID 89933205

Frequently Asked Questions

What is the IUPAC name of CID 140687864?
The IUPAC name of CID 140687864 (CID 140687864) is not available.
What is the SMILES notation for CID 140687864?
The canonical SMILES for CID 140687864 is Cc1cc(C)c(-c2cc3nc(C(C)(C)C)c[c-]c3c3nc4cc5c(cc4n23)C(C)(C)OC5(C)C)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of CID 140687864?
The InChIKey is IUTHAMVFFBVEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N3O.C17H15N2.Ir/c1-18-13-19(2)29(20(3)14-18)27-17-24-21(11-12-28(34-24)31(4,5)6)30-35-25-15-22-23(16-26(25)36(27)30)33(9,10)37-32(22,7)8;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;/h12-17H,1-10H3;3-9,11-12H,1-2H3;/q2*-1;.
What are the key properties of CID 140687864?
CID 140687864 has a molecular weight of 930.21 g/mol, XLogP of 12.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140687864 is sourced from PubChem (CID 140687864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).