CID 158481484

C185H131Ir4N13O5S2-5 — CID 158481484

IUPAC—
SMILESCC(C)c1ccc(-c2ccnc(C(=O)O)c2)cc1.COc1cccc(-c2c[c-]c(-c3nccn3-c3ccncc3)cc2)c1.Cc1c(-c2[c-]cc3sc4cc5c6c(cccc6c4c3c2)CC=C5)ncc2ccccc12.Cc1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1C.[Ir+3].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)ccc2c1oc1cc3c4c(cccc4c12)CC=C3.[c-]1cc(-c2cccnc2)ccc1-c1nccn1C1CCCC1.[c-]1cc2oc3cc4c5c(cccc5c3c2cc1-c1nccc2ccccc12)C=CC4.[c-]1ccc2sc3cc4cc5ccccc5cc4cc3c2c1-c1cc2ccccc2cn1
InChIInChI=1S/C29H18NS.C29H16NS.2C28H16NO.C21H16N3O.C19H18N3.C16H16N2.C15H15NO2.4Ir/c1-17-22-10-3-2-6-21(22)16-30-29(17)20-12-13-25-24(14-20)28-23-11-5-8-18-7-4-9-19(27(18)23)15-26(28)31-25;1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26;1-2-9-21-17(5-1)13-14-29-28(21)20-11-12-24-23(15-20)27-22-10-4-7-18-6-3-8-19(26(18)22)16-25(27)30-24;1-2-9-21-17(5-1)13-14-29-28(21)20-11-12-22-24(16-20)30-25-15-19-8-3-6-18-7-4-10-23(26(18)19)27(22)25;1-25-20-4-2-3-18(15-20)16-5-7-17(8-6-16)21-23-13-14-24(21)19-9-11-22-12-10-19;1-2-6-18(5-1)22-13-12-21-19(22)16-9-7-15(8-10-16)17-4-3-11-20-14-17;1-12-8-9-14(10-13(12)2)18-11-17(3)15-6-4-5-7-16(15)18;1-10(2)11-3-5-12(6-4-11)13-7-8-16-14(9-13)15(17)18;;;;/h2-6,8-11,13-16H,7H2,1H3;1-9,11-17H;1-7,9-10,12-16H,8H2;1-5,7-15H,6H2;2-7,9-15H,1H3;3-4,7-9,11-14,18H,1-2,5-6H2;4-8,10-11H,1-3H3;3-10H,1-2H3,(H,17,18);;;;/q6*-1;-2;;;;;+3
InChIKeyOODHMULQVNBTBL-UHFFFAOYSA-N
MW3449.17 g/mol
LogP47.43
Rot. Bonds15

About CID 158481484

CID 158481484 (PubChem CID 158481484) has the molecular formula C185H131Ir4N13O5S2-5 and a molecular weight of 3449.17 g/mol.

Molecular Properties

Compound NameCID 158481484
PubChem CID158481484
Molecular FormulaC185H131Ir4N13O5S2-5
Molecular Weight3449.17 g/mol
Exact Mass3449.84
IUPAC Name—
SMILESCC(C)c1ccc(-c2ccnc(C(=O)O)c2)cc1.COc1cccc(-c2c[c-]c(-c3nccn3-c3ccncc3)cc2)c1.Cc1c(-c2[c-]cc3sc4cc5c6c(cccc6c4c3c2)CC=C5)ncc2ccccc12.Cc1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1C.[Ir+3].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)ccc2c1oc1cc3c4c(cccc4c12)CC=C3.[c-]1cc(-c2cccnc2)ccc1-c1nccn1C1CCCC1.[c-]1cc2oc3cc4c5c(cccc5c3c2cc1-c1nccc2ccccc12)C=CC4.[c-]1ccc2sc3cc4cc5ccccc5cc4cc3c2c1-c1cc2ccccc2cn1
InChIInChI=1S/C29H18NS.C29H16NS.2C28H16NO.C21H16N3O.C19H18N3.C16H16N2.C15H15NO2.4Ir/c1-17-22-10-3-2-6-21(22)16-30-29(17)20-12-13-25-24(14-20)28-23-11-5-8-18-7-4-9-19(27(18)23)15-26(28)31-25;1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26;1-2-9-21-17(5-1)13-14-29-28(21)20-11-12-24-23(15-20)27-22-10-4-7-18-6-3-8-19(26(18)22)16-25(27)30-24;1-2-9-21-17(5-1)13-14-29-28(21)20-11-12-22-24(16-20)30-25-15-19-8-3-6-18-7-4-10-23(26(18)19)27(22)25;1-25-20-4-2-3-18(15-20)16-5-7-17(8-6-16)21-23-13-14-24(21)19-9-11-22-12-10-19;1-2-6-18(5-1)22-13-12-21-19(22)16-9-7-15(8-10-16)17-4-3-11-20-14-17;1-12-8-9-14(10-13(12)2)18-11-17(3)15-6-4-5-7-16(15)18;1-10(2)11-3-5-12(6-4-11)13-7-8-16-14(9-13)15(17)18;;;;/h2-6,8-11,13-16H,7H2,1H3;1-9,11-17H;1-7,9-10,12-16H,8H2;1-5,7-15H,6H2;2-7,9-15H,1H3;3-4,7-9,11-14,18H,1-2,5-6H2;4-8,10-11H,1-3H3;3-10H,1-2H3,(H,17,18);;;;/q6*-1;-2;;;;;+3
InChIKeyOODHMULQVNBTBL-UHFFFAOYSA-N
XLogP47.43
TPSA205.16 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003449.17
LogP ≤ 547.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158481484?
The IUPAC name of CID 158481484 (CID 158481484) is not available.
What is the SMILES notation for CID 158481484?
The canonical SMILES for CID 158481484 is CC(C)c1ccc(-c2ccnc(C(=O)O)c2)cc1.COc1cccc(-c2c[c-]c(-c3nccn3-c3ccncc3)cc2)c1.Cc1c(-c2[c-]cc3sc4cc5c6c(cccc6c4c3c2)CC=C5)ncc2ccccc12.Cc1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1C.[Ir+3].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)ccc2c1oc1cc3c4c(cccc4c12)CC=C3.[c-]1cc(-c2cccnc2)ccc1-c1nccn1C1CCCC1.[c-]1cc2oc3cc4c5c(cccc5c3c2cc1-c1nccc2ccccc12)C=CC4.[c-]1ccc2sc3cc4cc5ccccc5cc4cc3c2c1-c1cc2ccccc2cn1.
What is the InChIKey of CID 158481484?
The InChIKey is OODHMULQVNBTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18NS.C29H16NS.2C28H16NO.C21H16N3O.C19H18N3.C16H16N2.C15H15NO2.4Ir/c1-17-22-10-3-2-6-21(22)16-30-29(17)20-12-13-25-24(14-20)28-23-11-5-8-18-7-4-9-19(27(18)23)15-26(28)31-25;1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26;1-2-9-21-17(5-1)13-14-29-28(21)20-11-12-24-23(15-20)27-22-10-4-7-18-6-3-8-19(26(18)22)16-25(27)30-24;1-2-9-21-17(5-1)13-14-29-28(21)20-11-12-22-24(16-20)30-25-15-19-8-3-6-18-7-4-10-23(26(18)19)27(22)25;1-25-20-4-2-3-18(15-20)16-5-7-17(8-6-16)21-23-13-14-24(21)19-9-11-22-12-10-19;1-2-6-18(5-1)22-13-12-21-19(22)16-9-7-15(8-10-16)17-4-3-11-20-14-17;1-12-8-9-14(10-13(12)2)18-11-17(3)15-6-4-5-7-16(15)18;1-10(2)11-3-5-12(6-4-11)13-7-8-16-14(9-13)15(17)18;;;;/h2-6,8-11,13-16H,7H2,1H3;1-9,11-17H;1-7,9-10,12-16H,8H2;1-5,7-15H,6H2;2-7,9-15H,1H3;3-4,7-9,11-14,18H,1-2,5-6H2;4-8,10-11H,1-3H3;3-10H,1-2H3,(H,17,18);;;;/q6*-1;-2;;;;;+3.
What are the key properties of CID 158481484?
CID 158481484 has a molecular weight of 3449.17 g/mol, XLogP of 47.43, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158481484 is sourced from PubChem (CID 158481484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).