(Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium

C50H63BIrN2O-2 — CID 166581935

IUPAC(Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium
SMILESCc1[c-]c(-c2nc3cccc4c3n2-c2ccccc2B4c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(C)c1.[H]/[C-]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir]
InChIInChI=1S/C36H38BN2.C14H25O.Ir/c1-21(2)26-19-28(22(3)4)34(29(20-26)23(5)6)37-30-12-9-10-15-33(30)39-35-31(37)13-11-14-32(35)38-36(39)27-17-24(7)16-25(8)18-27;1-6-12(7-2)11(5)10-14(15)13(8-3)9-4;/h9-17,19-23H,1-8H3;5,10,12-13,15H,6-9H2,1-4H3;/q2*-1;/b;14-10-;
InChIKeyPSZGBMDQIOCKFR-KMEADCNMSA-N
MW911.10 g/mol
LogP11.97
Rot. Bonds12

About (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium

(Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium (PubChem CID 166581935) has the molecular formula C50H63BIrN2O-2 and a molecular weight of 911.10 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium
PubChem CID166581935
Molecular FormulaC50H63BIrN2O-2
Molecular Weight911.10 g/mol
Exact Mass911.47
IUPAC Name(Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium
SMILESCc1[c-]c(-c2nc3cccc4c3n2-c2ccccc2B4c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(C)c1.[H]/[C-]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir]
InChIInChI=1S/C36H38BN2.C14H25O.Ir/c1-21(2)26-19-28(22(3)4)34(29(20-26)23(5)6)37-30-12-9-10-15-33(30)39-35-31(37)13-11-14-32(35)38-36(39)27-17-24(7)16-25(8)18-27;1-6-12(7-2)11(5)10-14(15)13(8-3)9-4;/h9-17,19-23H,1-8H3;5,10,12-13,15H,6-9H2,1-4H3;/q2*-1;/b;14-10-;
InChIKeyPSZGBMDQIOCKFR-KMEADCNMSA-N
XLogP11.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.10
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium
CID 166581942
4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166026649
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;iridium
CID 155626591
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium
CID 159285910
3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium
CID 147424665
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639383
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium
CID 164939590
8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
CID 155714731
15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 166581887
5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655209
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium
CID 162692976

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium (CID 166581935) is (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium is Cc1[c-]c(-c2nc3cccc4c3n2-c2ccccc2B4c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(C)c1.[H]/[C-]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium?
The InChIKey is PSZGBMDQIOCKFR-KMEADCNMSA-N. The full InChI is InChI=1S/C36H38BN2.C14H25O.Ir/c1-21(2)26-19-28(22(3)4)34(29(20-26)23(5)6)37-30-12-9-10-15-33(30)39-35-31(37)13-11-14-32(35)38-36(39)27-17-24(7)16-25(8)18-27;1-6-12(7-2)11(5)10-14(15)13(8-3)9-4;/h9-17,19-23H,1-8H3;5,10,12-13,15H,6-9H2,1-4H3;/q2*-1;/b;14-10-;.
What are the key properties of (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium?
(Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium has a molecular weight of 911.10 g/mol, XLogP of 11.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-methanidylidenenon-4-en-4-ol;15-(3,5-dimethylbenzene-6-id-1-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene;iridium is sourced from PubChem (CID 166581935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).