CID 159231286

C220H190Ir5N25 — CID 159231286

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3cnc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cc3ccccc3nc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cnc3ccccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1ncc3ccccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/5C30H26N3.5C14H12N2.5Ir/c1-18(2)21-13-9-14-22(19(3)4)28(21)27-17-33-29(32-27)24-12-7-6-11-23(24)25-16-20-10-5-8-15-26(20)31-30(25)33;1-18(2)21-13-9-14-22(19(3)4)28(21)26-17-33-27-16-20-10-5-8-15-25(20)31-29(27)23-11-6-7-12-24(23)30(33)32-26;1-18(2)20-13-9-14-21(19(3)4)28(20)27-17-33-29-24-12-7-8-15-26(24)31-16-25(29)22-10-5-6-11-23(22)30(33)32-27;1-18(2)21-14-9-15-22(19(3)4)27(21)26-17-33-29-23-11-6-5-10-20(23)16-31-28(29)24-12-7-8-13-25(24)30(33)32-26;1-18(2)21-14-9-15-22(19(3)4)27(21)26-17-33-29(32-26)25-13-8-7-12-24(25)28-23-11-6-5-10-20(23)16-31-30(28)33;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h2*5-11,13-19H,1-4H3;5-10,12-19H,1-4H3;2*5-12,14-19H,1-4H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyFLNGTGLODCLRQW-UHFFFAOYSA-N
MW4145.20 g/mol
LogP55.47
Rot. Bonds20

About CID 159231286

CID 159231286 (PubChem CID 159231286) has the molecular formula C220H190Ir5N25 and a molecular weight of 4145.20 g/mol.

Molecular Properties

Compound NameCID 159231286
PubChem CID159231286
Molecular FormulaC220H190Ir5N25
Molecular Weight4145.20 g/mol
Exact Mass4146.38
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3cnc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cc3ccccc3nc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cnc3ccccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1ncc3ccccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/5C30H26N3.5C14H12N2.5Ir/c1-18(2)21-13-9-14-22(19(3)4)28(21)27-17-33-29(32-27)24-12-7-6-11-23(24)25-16-20-10-5-8-15-26(20)31-30(25)33;1-18(2)21-13-9-14-22(19(3)4)28(21)26-17-33-27-16-20-10-5-8-15-25(20)31-29(27)23-11-6-7-12-24(23)30(33)32-26;1-18(2)20-13-9-14-21(19(3)4)28(20)27-17-33-29-24-12-7-8-15-26(24)31-16-25(29)22-10-5-6-11-23(22)30(33)32-27;1-18(2)21-14-9-15-22(19(3)4)27(21)26-17-33-29-23-11-6-5-10-20(23)16-31-28(29)24-12-7-8-13-25(24)30(33)32-26;1-18(2)21-14-9-15-22(19(3)4)27(21)26-17-33-29(32-26)25-13-8-7-12-24(25)28-23-11-6-5-10-20(23)16-31-30(28)33;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h2*5-11,13-19H,1-4H3;5-10,12-19H,1-4H3;2*5-12,14-19H,1-4H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyFLNGTGLODCLRQW-UHFFFAOYSA-N
XLogP55.47
TPSA183.35 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004145.20
LogP ≤ 555.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159231286?
The IUPAC name of CID 159231286 (CID 159231286) is not available.
What is the SMILES notation for CID 159231286?
The canonical SMILES for CID 159231286 is CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3cnc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cc3ccccc3nc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cnc3ccccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1ncc3ccccc3c12.CC(C)c1cccc(C(C)C)c1-c1cn2c3cc4ccccc4nc3c3ccc[c-]c3c2n1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 159231286?
The InChIKey is FLNGTGLODCLRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/5C30H26N3.5C14H12N2.5Ir/c1-18(2)21-13-9-14-22(19(3)4)28(21)27-17-33-29(32-27)24-12-7-6-11-23(24)25-16-20-10-5-8-15-26(20)31-30(25)33;1-18(2)21-13-9-14-22(19(3)4)28(21)26-17-33-27-16-20-10-5-8-15-25(20)31-29(27)23-11-6-7-12-24(23)30(33)32-26;1-18(2)20-13-9-14-21(19(3)4)28(20)27-17-33-29-24-12-7-8-15-26(24)31-16-25(29)22-10-5-6-11-23(22)30(33)32-27;1-18(2)21-14-9-15-22(19(3)4)27(21)26-17-33-29-23-11-6-5-10-20(23)16-31-28(29)24-12-7-8-13-25(24)30(33)32-26;1-18(2)21-14-9-15-22(19(3)4)27(21)26-17-33-29(32-26)25-13-8-7-12-24(25)28-23-11-6-5-10-20(23)16-31-30(28)33;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h2*5-11,13-19H,1-4H3;5-10,12-19H,1-4H3;2*5-12,14-19H,1-4H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3.
What are the key properties of CID 159231286?
CID 159231286 has a molecular weight of 4145.20 g/mol, XLogP of 55.47, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159231286 is sourced from PubChem (CID 159231286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).