CID 159728894

C132H88F9Ir3N6O2-2 — CID 159728894

IUPAC—

SMILESCC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1[c-]c(N2[CH-]N(C)c3ccccc32)cc(C(F)(F)F)c1.O=C(O)c1ncc(C(F)(F)F)cc1C(F)(F)F.[Ir+3].[Ir].[Ir]

InChIInChI=1S/3C36H24N.C16H13F3N2.C8H3F6NO2.3Ir/c2*1-36(2)33-16-15-23(35-24-10-4-3-9-22(24)17-18-37-35)19-31(33)32-20-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)21-34(32)36;1-36(2)32-19-23(33-20-22-9-3-4-10-24(22)21-37-33)15-16-28(32)31-18-17-30-27-13-6-5-11-25(27)26-12-7-8-14-29(26)34(30)35(31)36;1-11-7-12(16(17,18)19)9-13(8-11)21-10-20(2)14-5-3-4-6-15(14)21;9-7(10,11)3-1-4(8(12,13)14)5(6(16)17)15-2-3;;;/h3*3-14,16-21H,1-2H3;3-7,9-10H,1-2H3;1-2H,(H,16,17);;;/q3*-1;-2;;;;+3

InChIKeySHMVHAVSDZNYOM-UHFFFAOYSA-N

MW2537.83 g/mol

LogP35.73

Rot. Bonds5

About CID 159728894

CID 159728894 (PubChem CID 159728894) has the molecular formula C132H88F9Ir3N6O2-2 and a molecular weight of 2537.83 g/mol.

Molecular Properties

Compound Name	CID 159728894
PubChem CID	159728894
Molecular Formula	C132H88F9Ir3N6O2-2
Molecular Weight	2537.83 g/mol
Exact Mass	2538.57
IUPAC Name	—
SMILES	CC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1[c-]c(N2[CH-]N(C)c3ccccc32)cc(C(F)(F)F)c1.O=C(O)c1ncc(C(F)(F)F)cc1C(F)(F)F.[Ir+3].[Ir].[Ir]
InChI	InChI=1S/3C36H24N.C16H13F3N2.C8H3F6NO2.3Ir/c21-36(2)33-16-15-23(35-24-10-4-3-9-22(24)17-18-37-35)19-31(33)32-20-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)21-34(32)36;1-36(2)32-19-23(33-20-22-9-3-4-10-24(22)21-37-33)15-16-28(32)31-18-17-30-27-13-6-5-11-25(27)26-12-7-8-14-29(26)34(30)35(31)36;1-11-7-12(16(17,18)19)9-13(8-11)21-10-20(2)14-5-3-4-6-15(14)21;9-7(10,11)3-1-4(8(12,13)14)5(6(16)17)15-2-3;;;/h33-14,16-21H,1-2H3;3-7,9-10H,1-2H3;1-2H,(H,16,17);;;/q3*-1;-2;;;;+3
InChIKey	SHMVHAVSDZNYOM-UHFFFAOYSA-N
XLogP	35.73
TPSA	95.34 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	152
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2537.83
LogP ≤ 5	35.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159728894?

The IUPAC name of CID 159728894 (CID 159728894) is not available.

What is the SMILES notation for CID 159728894?

The canonical SMILES for CID 159728894 is CC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2c[c-]c(-c3nccc4ccccc34)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3cc4ccccc4cn3)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.Cc1[c-]c(N2[CH-]N(C)c3ccccc32)cc(C(F)(F)F)c1.O=C(O)c1ncc(C(F)(F)F)cc1C(F)(F)F.[Ir+3].[Ir].[Ir].

What is the InChIKey of CID 159728894?

The InChIKey is SHMVHAVSDZNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H24N.C16H13F3N2.C8H3F6NO2.3Ir/c2*1-36(2)33-16-15-23(35-24-10-4-3-9-22(24)17-18-37-35)19-31(33)32-20-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30(29)21-34(32)36;1-36(2)32-19-23(33-20-22-9-3-4-10-24(22)21-37-33)15-16-28(32)31-18-17-30-27-13-6-5-11-25(27)26-12-7-8-14-29(26)34(30)35(31)36;1-11-7-12(16(17,18)19)9-13(8-11)21-10-20(2)14-5-3-4-6-15(14)21;9-7(10,11)3-1-4(8(12,13)14)5(6(16)17)15-2-3;;;/h3*3-14,16-21H,1-2H3;3-7,9-10H,1-2H3;1-2H,(H,16,17);;;/q3*-1;-2;;;;+3.

What are the key properties of CID 159728894?

CID 159728894 has a molecular weight of 2537.83 g/mol, XLogP of 35.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159728894 is sourced from PubChem (CID 159728894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).