CID 177102551

C52H64IrNO3- — CID 177102551

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(cc1-c1cc3c4c(nccc4c1)-c1[c-]c4ccccc4c(C(C)(C)C)c1O3)C(C)(C)CCCC2(C)C.[Ir]
InChIInChI=1S/C39H40NO.C13H24O2.Ir/c1-23-18-30-31(39(7,8)16-11-15-38(30,5)6)22-28(23)26-19-25-14-17-40-35-29-20-24-12-9-10-13-27(24)34(37(2,3)4)36(29)41-32(21-26)33(25)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-10,12-14,17-19,21-22H,11,15-16H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFVBLHLXVNKYWPE-DZTQYQPZSA-N
MW943.30 g/mol
LogP14.84
Rot. Bonds8

About CID 177102551

CID 177102551 (PubChem CID 177102551) has the molecular formula C52H64IrNO3- and a molecular weight of 943.30 g/mol.

Molecular Properties

Compound NameCID 177102551
PubChem CID177102551
Molecular FormulaC52H64IrNO3-
Molecular Weight943.30 g/mol
Exact Mass943.45
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(cc1-c1cc3c4c(nccc4c1)-c1[c-]c4ccccc4c(C(C)(C)C)c1O3)C(C)(C)CCCC2(C)C.[Ir]
InChIInChI=1S/C39H40NO.C13H24O2.Ir/c1-23-18-30-31(39(7,8)16-11-15-38(30,5)6)22-28(23)26-19-25-14-17-40-35-29-20-24-12-9-10-13-27(24)34(37(2,3)4)36(29)41-32(21-26)33(25)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-10,12-14,17-19,21-22H,11,15-16H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFVBLHLXVNKYWPE-DZTQYQPZSA-N
XLogP14.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.30
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
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7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-16,16,19,19-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20)-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
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13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
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CID 170658587
CID 170658587
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-8,9-dihydrocyclopenta[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812395
CID 164749005
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CID 164748406

Frequently Asked Questions

What is the IUPAC name of CID 177102551?
The IUPAC name of CID 177102551 (CID 177102551) is not available.
What is the SMILES notation for CID 177102551?
The canonical SMILES for CID 177102551 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(cc1-c1cc3c4c(nccc4c1)-c1[c-]c4ccccc4c(C(C)(C)C)c1O3)C(C)(C)CCCC2(C)C.[Ir].
What is the InChIKey of CID 177102551?
The InChIKey is FVBLHLXVNKYWPE-DZTQYQPZSA-N. The full InChI is InChI=1S/C39H40NO.C13H24O2.Ir/c1-23-18-30-31(39(7,8)16-11-15-38(30,5)6)22-28(23)26-19-25-14-17-40-35-29-20-24-12-9-10-13-27(24)34(37(2,3)4)36(29)41-32(21-26)33(25)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-10,12-14,17-19,21-22H,11,15-16H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177102551?
CID 177102551 has a molecular weight of 943.30 g/mol, XLogP of 14.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177102551 is sourced from PubChem (CID 177102551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).