CID 158331729

C140H141Ir7N18-7 — CID 158331729

IUPAC—

SMILESCC(C)(C)c1c[c-]c2c(cc(C(C)(C)C)n3c4ccccc4nc23)n1.CC(C)(C)c1cc2ccc[c-]c2c2nc3ccccc3n12.CC(C)(C)c1ccc2nc3c4[c-]cccc4ccn3c2c1.CC(C)(C)c1nc2ccc[c-]c2c2nc3cc4c(cc3n12)C(C)(C)CC4(C)C.CC(C)(C)c1nc2ccc[c-]c2c2nc3ccccc3n12.Cc1cc2nc3c4[c-]cc(C(C)(C)C)nc4ccn3c2cc1C.Cc1nc2c3[c-]cccc3c(C(C)(C)C)cn2c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]

InChIInChI=1S/C25H28N3.C22H24N3.C20H20N3.2C19H17N2.C18H16N3.C17H19N2.7Ir/c1-23(2,3)22-27-18-11-9-8-10-15(18)21-26-19-12-16-17(13-20(19)28(21)22)25(6,7)14-24(16,4)5;1-21(2,3)18-12-11-14-16(23-18)13-19(22(4,5)6)25-17-10-8-7-9-15(17)24-20(14)25;1-12-10-16-17(11-13(12)2)23-9-8-15-14(19(23)22-16)6-7-18(21-15)20(3,4)5;1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;1-19(2,3)14-8-9-16-17(12-14)21-11-10-13-6-4-5-7-15(13)18(21)20-16;1-18(2,3)17-20-13-9-5-4-8-12(13)16-19-14-10-6-7-11-15(14)21(16)17;1-11-12(2)19-10-15(17(3,4)5)13-8-6-7-9-14(13)16(19)18-11;;;;;;;/h8-9,11-13H,14H2,1-7H3;7-10,12-13H,1-6H3;7-11H,1-5H3;4-8,10-12H,1-3H3;4-6,8-12H,1-3H3;4-7,9-11H,1-3H3;6-8,10H,1-5H3;;;;;;;/q7*-1;;;;;;;

InChIKeyYHFCCAFPJWDNNF-UHFFFAOYSA-N

MW3421.31 g/mol

LogP34.07

Rot. Bonds

About CID 158331729

CID 158331729 (PubChem CID 158331729) has the molecular formula C140H141Ir7N18-7 and a molecular weight of 3421.31 g/mol.

Molecular Properties

Compound Name	CID 158331729
PubChem CID	158331729
Molecular Formula	C140H141Ir7N18-7
Molecular Weight	3421.31 g/mol
Exact Mass	3424.90
IUPAC Name	—
SMILES	CC(C)(C)c1c[c-]c2c(cc(C(C)(C)C)n3c4ccccc4nc23)n1.CC(C)(C)c1cc2ccc[c-]c2c2nc3ccccc3n12.CC(C)(C)c1ccc2nc3c4[c-]cccc4ccn3c2c1.CC(C)(C)c1nc2ccc[c-]c2c2nc3cc4c(cc3n12)C(C)(C)CC4(C)C.CC(C)(C)c1nc2ccc[c-]c2c2nc3ccccc3n12.Cc1cc2nc3c4[c-]cc(C(C)(C)C)nc4ccn3c2cc1C.Cc1nc2c3[c-]cccc3c(C(C)(C)C)cn2c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChI	InChI=1S/C25H28N3.C22H24N3.C20H20N3.2C19H17N2.C18H16N3.C17H19N2.7Ir/c1-23(2,3)22-27-18-11-9-8-10-15(18)21-26-19-12-16-17(13-20(19)28(21)22)25(6,7)14-24(16,4)5;1-21(2,3)18-12-11-14-16(23-18)13-19(22(4,5)6)25-17-10-8-7-9-15(17)24-20(14)25;1-12-10-16-17(11-13(12)2)23-9-8-15-14(19(23)22-16)6-7-18(21-15)20(3,4)5;1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;1-19(2,3)14-8-9-16-17(12-14)21-11-10-13-6-4-5-7-15(13)18(21)20-16;1-18(2,3)17-20-13-9-5-4-8-12(13)16-19-14-10-6-7-11-15(14)21(16)17;1-11-12(2)19-10-15(17(3,4)5)13-8-6-7-9-14(13)16(19)18-11;;;;;;;/h8-9,11-13H,14H2,1-7H3;7-10,12-13H,1-6H3;7-11H,1-5H3;4-8,10-12H,1-3H3;4-6,8-12H,1-3H3;4-7,9-11H,1-3H3;6-8,10H,1-5H3;;;;;;;/q7*-1;;;;;;;
InChIKey	YHFCCAFPJWDNNF-UHFFFAOYSA-N
XLogP	34.07
TPSA	172.66 Å²
H-Bond Donors
H-Bond Acceptors	18
Rotatable Bonds
Heavy Atoms	165
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3421.31
LogP ≤ 5	34.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158331729?

The IUPAC name of CID 158331729 (CID 158331729) is not available.

What is the SMILES notation for CID 158331729?

The canonical SMILES for CID 158331729 is CC(C)(C)c1c[c-]c2c(cc(C(C)(C)C)n3c4ccccc4nc23)n1.CC(C)(C)c1cc2ccc[c-]c2c2nc3ccccc3n12.CC(C)(C)c1ccc2nc3c4[c-]cccc4ccn3c2c1.CC(C)(C)c1nc2ccc[c-]c2c2nc3cc4c(cc3n12)C(C)(C)CC4(C)C.CC(C)(C)c1nc2ccc[c-]c2c2nc3ccccc3n12.Cc1cc2nc3c4[c-]cc(C(C)(C)C)nc4ccn3c2cc1C.Cc1nc2c3[c-]cccc3c(C(C)(C)C)cn2c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 158331729?

The InChIKey is YHFCCAFPJWDNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3.C22H24N3.C20H20N3.2C19H17N2.C18H16N3.C17H19N2.7Ir/c1-23(2,3)22-27-18-11-9-8-10-15(18)21-26-19-12-16-17(13-20(19)28(21)22)25(6,7)14-24(16,4)5;1-21(2,3)18-12-11-14-16(23-18)13-19(22(4,5)6)25-17-10-8-7-9-15(17)24-20(14)25;1-12-10-16-17(11-13(12)2)23-9-8-15-14(19(23)22-16)6-7-18(21-15)20(3,4)5;1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;1-19(2,3)14-8-9-16-17(12-14)21-11-10-13-6-4-5-7-15(13)18(21)20-16;1-18(2,3)17-20-13-9-5-4-8-12(13)16-19-14-10-6-7-11-15(14)21(16)17;1-11-12(2)19-10-15(17(3,4)5)13-8-6-7-9-14(13)16(19)18-11;;;;;;;/h8-9,11-13H,14H2,1-7H3;7-10,12-13H,1-6H3;7-11H,1-5H3;4-8,10-12H,1-3H3;4-6,8-12H,1-3H3;4-7,9-11H,1-3H3;6-8,10H,1-5H3;;;;;;;/q7*-1;;;;;;;.

What are the key properties of CID 158331729?

CID 158331729 has a molecular weight of 3421.31 g/mol, XLogP of 34.07, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158331729 is sourced from PubChem (CID 158331729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).