CID 158240450

C208H168Ir5N25 — CID 158240450

IUPAC—
SMILESCCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3cnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cc3ccccc3nc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cnc3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3cnc4ccccc4c3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cncc4ccc5cc[c-]c(c5c43)c2n1.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/4C28H22N3.C26H20N3.5C14H12N2.5Ir/c1-3-18-11-9-12-19(4-2)26(18)25-17-31-27(30-25)22-14-7-6-13-21(22)23-16-20-10-5-8-15-24(20)29-28(23)31;1-3-18-10-9-11-19(4-2)26(18)25-17-31-27-22-14-7-8-15-24(22)29-16-23(27)20-12-5-6-13-21(20)28(31)30-25;1-3-18-10-9-11-19(4-2)26(18)24-17-31-25-16-29-23-15-8-7-14-22(23)27(25)20-12-5-6-13-21(20)28(31)30-24;1-3-18-11-9-12-19(4-2)25(18)24-17-31-27(30-24)23-15-8-7-14-22(23)26-21-13-6-5-10-20(21)16-29-28(26)31;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-14-27-13-19-12-11-18-9-6-10-20(26(29)28-21)24(18)25(19)22;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h5-13,15-17H,3-4H2,1-2H3;2*5-12,14-17H,3-4H2,1-2H3;5-14,16-17H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyDZHIDPXDUTXDRX-UHFFFAOYSA-N
MW3978.89 g/mol
LogP49.30
Rot. Bonds20

About CID 158240450

CID 158240450 (PubChem CID 158240450) has the molecular formula C208H168Ir5N25 and a molecular weight of 3978.89 g/mol.

Molecular Properties

Compound NameCID 158240450
PubChem CID158240450
Molecular FormulaC208H168Ir5N25
Molecular Weight3978.89 g/mol
Exact Mass3980.21
IUPAC Name—
SMILESCCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3cnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cc3ccccc3nc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cnc3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3cnc4ccccc4c3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cncc4ccc5cc[c-]c(c5c43)c2n1.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/4C28H22N3.C26H20N3.5C14H12N2.5Ir/c1-3-18-11-9-12-19(4-2)26(18)25-17-31-27(30-25)22-14-7-6-13-21(22)23-16-20-10-5-8-15-24(20)29-28(23)31;1-3-18-10-9-11-19(4-2)26(18)25-17-31-27-22-14-7-8-15-24(22)29-16-23(27)20-12-5-6-13-21(20)28(31)30-25;1-3-18-10-9-11-19(4-2)26(18)24-17-31-25-16-29-23-15-8-7-14-22(23)27(25)20-12-5-6-13-21(20)28(31)30-24;1-3-18-11-9-12-19(4-2)25(18)24-17-31-27(30-24)23-15-8-7-14-22(23)26-21-13-6-5-10-20(21)16-29-28(26)31;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-14-27-13-19-12-11-18-9-6-10-20(26(29)28-21)24(18)25(19)22;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h5-13,15-17H,3-4H2,1-2H3;2*5-12,14-17H,3-4H2,1-2H3;5-14,16-17H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyDZHIDPXDUTXDRX-UHFFFAOYSA-N
XLogP49.30
TPSA183.35 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003978.89
LogP ≤ 549.30
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 158240450?
The IUPAC name of CID 158240450 (CID 158240450) is not available.
What is the SMILES notation for CID 158240450?
The canonical SMILES for CID 158240450 is CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3cnc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cc3ccccc3nc12.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1cnc3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3cnc4ccccc4c3c3ccc[c-]c3c2n1.CCc1cccc(CC)c1-c1cn2c3cncc4ccc5cc[c-]c(c5c43)c2n1.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 158240450?
The InChIKey is DZHIDPXDUTXDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H22N3.C26H20N3.5C14H12N2.5Ir/c1-3-18-11-9-12-19(4-2)26(18)25-17-31-27(30-25)22-14-7-6-13-21(22)23-16-20-10-5-8-15-24(20)29-28(23)31;1-3-18-10-9-11-19(4-2)26(18)25-17-31-27-22-14-7-8-15-24(22)29-16-23(27)20-12-5-6-13-21(20)28(31)30-25;1-3-18-10-9-11-19(4-2)26(18)24-17-31-25-16-29-23-15-8-7-14-22(23)27(25)20-12-5-6-13-21(20)28(31)30-24;1-3-18-11-9-12-19(4-2)25(18)24-17-31-27(30-24)23-15-8-7-14-22(23)26-21-13-6-5-10-20(21)16-29-28(26)31;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-14-27-13-19-12-11-18-9-6-10-20(26(29)28-21)24(18)25(19)22;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h5-13,15-17H,3-4H2,1-2H3;2*5-12,14-17H,3-4H2,1-2H3;5-14,16-17H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3.
What are the key properties of CID 158240450?
CID 158240450 has a molecular weight of 3978.89 g/mol, XLogP of 49.30, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158240450 is sourced from PubChem (CID 158240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).