CID 159700468

C118H111Ir3N16 — CID 159700468

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3nc4ccccc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3ncc4ccccc4c3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3ncncc3c2n1C.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/2C31H28N3.C26H25N4.3C10H10N2.3Ir/c1-18(2)21-14-10-15-22(19(3)4)27(21)31-33-29-24-13-8-7-12-23(24)28-25(30(29)34(31)5)17-20-11-6-9-16-26(20)32-28;1-18(2)21-15-10-16-22(19(3)4)26(21)31-33-29-25-14-9-8-13-24(25)28-27(30(29)34(31)5)23-12-7-6-11-20(23)17-32-28;1-15(2)17-11-8-12-18(16(3)4)22(17)26-29-24-20-10-7-6-9-19(20)23-21(13-27-14-28-23)25(24)30(26)5;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h6-12,14-19H,1-5H3;6-13,15-19H,1-5H3;6-9,11-16H,1-5H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyJEYQYEUTDHMAOU-UHFFFAOYSA-N
MW2329.95 g/mol
LogP28.15
Rot. Bonds12

About CID 159700468

CID 159700468 (PubChem CID 159700468) has the molecular formula C118H111Ir3N16 and a molecular weight of 2329.95 g/mol.

Molecular Properties

Compound NameCID 159700468
PubChem CID159700468
Molecular FormulaC118H111Ir3N16
Molecular Weight2329.95 g/mol
Exact Mass2330.81
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3nc4ccccc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3ncc4ccccc4c3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3ncncc3c2n1C.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/2C31H28N3.C26H25N4.3C10H10N2.3Ir/c1-18(2)21-14-10-15-22(19(3)4)27(21)31-33-29-24-13-8-7-12-23(24)28-25(30(29)34(31)5)17-20-11-6-9-16-26(20)32-28;1-18(2)21-15-10-16-22(19(3)4)26(21)31-33-29-25-14-9-8-13-24(25)28-27(30(29)34(31)5)23-12-7-6-11-20(23)17-32-28;1-15(2)17-11-8-12-18(16(3)4)22(17)26-29-24-20-10-7-6-9-19(20)23-21(13-27-14-28-23)25(24)30(26)5;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h6-12,14-19H,1-5H3;6-13,15-19H,1-5H3;6-9,11-16H,1-5H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyJEYQYEUTDHMAOU-UHFFFAOYSA-N
XLogP28.15
TPSA124.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002329.95
LogP ≤ 528.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 159700468?
The IUPAC name of CID 159700468 (CID 159700468) is not available.
What is the SMILES notation for CID 159700468?
The canonical SMILES for CID 159700468 is CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3nc4ccccc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3ncc4ccccc4c3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3ncncc3c2n1C.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 159700468?
The InChIKey is JEYQYEUTDHMAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H28N3.C26H25N4.3C10H10N2.3Ir/c1-18(2)21-14-10-15-22(19(3)4)27(21)31-33-29-24-13-8-7-12-23(24)28-25(30(29)34(31)5)17-20-11-6-9-16-26(20)32-28;1-18(2)21-15-10-16-22(19(3)4)26(21)31-33-29-25-14-9-8-13-24(25)28-27(30(29)34(31)5)23-12-7-6-11-20(23)17-32-28;1-15(2)17-11-8-12-18(16(3)4)22(17)26-29-24-20-10-7-6-9-19(20)23-21(13-27-14-28-23)25(24)30(26)5;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h6-12,14-19H,1-5H3;6-13,15-19H,1-5H3;6-9,11-16H,1-5H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3.
What are the key properties of CID 159700468?
CID 159700468 has a molecular weight of 2329.95 g/mol, XLogP of 28.15, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159700468 is sourced from PubChem (CID 159700468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).