12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium

C31H27IrN2O- — CID 153300411

IUPAC12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2oc3cc4ccccc4cc3c21.[Ir]
InChIInChI=1S/C31H27N2O.Ir/c1-19(2)24-15-10-16-25(20(3)4)28(24)33-29-26-17-22-13-8-9-14-23(22)18-27(26)34-31(29)32-30(33)21-11-6-5-7-12-21;/h5-11,13-20H,1-4H3;/q-1;
InChIKeySARIKOAICCNKGP-UHFFFAOYSA-N
MW635.79 g/mol
LogP8.64
Rot. Bonds4

About 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium

12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium (PubChem CID 153300411) has the molecular formula C31H27IrN2O- and a molecular weight of 635.79 g/mol. Its IUPAC name is 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium.

Molecular Properties

Compound Name12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium
PubChem CID153300411
Molecular FormulaC31H27IrN2O-
Molecular Weight635.79 g/mol
Exact Mass636.18
IUPAC Name12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2oc3cc4ccccc4cc3c21.[Ir]
InChIInChI=1S/C31H27N2O.Ir/c1-19(2)24-15-10-16-25(20(3)4)28(24)33-29-26-17-22-13-8-9-14-23(22)18-27(26)34-31(29)32-30(33)21-11-6-5-7-12-21;/h5-11,13-20H,1-4H3;/q-1;
InChIKeySARIKOAICCNKGP-UHFFFAOYSA-N
XLogP8.64
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium with MolForge

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Related Compounds

CID 176814873
CID 176814873
14-[2,6-di(propan-2-yl)phenyl]-13-phenyl-8,10-dioxa-12,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),12-hexaene
CID 153300418
CID 176814768
CID 176814768
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
CID 176814788
CID 176814788
CID 176814972
CID 176814972
1-[2,6-di(propan-2-yl)phenyl]-5-phenyltetrazole;iridium
CID 155613312
1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium
CID 166043743
CID 176814998
CID 176814998
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene
CID 176796334
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389
[4-(2,6-dimethylphenyl)-6-phenyl-3-pyridinyl]-trimethylsilane;3-[3-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-[1]benzofuro[2,3-b]pyridin-2-ide;iridium
CID 156669563

Frequently Asked Questions

What is the IUPAC name of 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium?
The IUPAC name of 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium (CID 153300411) is 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium.
What is the SMILES notation for 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium?
The canonical SMILES for 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2oc3cc4ccccc4cc3c21.[Ir].
What is the InChIKey of 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium?
The InChIKey is SARIKOAICCNKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O.Ir/c1-19(2)24-15-10-16-25(20(3)4)28(24)33-29-26-17-22-13-8-9-14-23(22)18-27(26)34-31(29)32-30(33)21-11-6-5-7-12-21;/h5-11,13-20H,1-4H3;/q-1;.
What are the key properties of 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium?
12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium has a molecular weight of 635.79 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium is sourced from PubChem (CID 153300411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).