CID 159325102

About CID 159325102

CID 159325102 (PubChem CID 159325102) has the molecular formula C133H103Ir6N26O3S2-7 and a molecular weight of 3330.90 g/mol.

Molecular Properties

Compound Name	CID 159325102
PubChem CID	159325102
Molecular Formula	C133H103Ir6N26O3S2-7
Molecular Weight	3330.90 g/mol
Exact Mass	3333.60
IUPAC Name	—
SMILES	COC(=O)c1cn2c(n1)c1[c-]ccc(-c3c(C)cccc3C)c1n1ccnc21.Cc1c[c-]c2c3nccn3c3nccn3c2c1-c1cnccn1.Cc1cc(C)c(-c2cc[c-]c3c2c2ccsc2n2cc(C)nc32)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cccc(C)c1-c1cc[c-]c2c1C1N=CN(C)C1c1c-2ncn1C.Cc1cn2c(n1)c1[c-]cc(C)c(-c3ncco3)c1n1cncc21.N#Cc1cn2c3ccsc3c3ccc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChI	InChI=1S/C23H19N2S.C22H17N4O2.C22H21N4.C18H17N2.C17H11N6.C17H12N5O.C14H6N3S.6Ir/c1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)19-8-9-26-23(19)25-12-16(4)24-22(18)25;1-13-6-4-7-14(2)18(13)15-8-5-9-16-19(15)25-11-10-23-22(25)26-12-17(21(27)28-3)24-20(16)26;1-13-7-5-8-14(2)17(13)15-9-6-10-16-18(15)20-22(26(4)12-24-20)21-19(16)23-11-25(21)3;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-11-2-3-12-15(14(11)13-10-18-4-5-19-13)22-8-7-21-17(22)23-9-6-20-16(12)23;1-10-3-4-12-15(14(10)17-19-5-6-23-17)22-9-18-7-13(22)21-8-11(2)20-16(12)21;15-7-9-8-17-12-5-6-18-13(12)10-3-1-2-4-11(10)14(17)16-9;;;;;;/h5-6,8-12H,1-4H3;4-8,10-12H,1-3H3;5-9,11-12,20,22H,1-4H3;4-7,9-12H,1-3H3;2,4-10H,1H3;3,5-9H,1-2H3;1-3,5-6,8H;;;;;;/q7*-1;;;;;;
InChIKey	WUUAHZZJPNQKSP-UHFFFAOYSA-N
XLogP	28.18
TPSA	291.54 Å²
H-Bond Donors
H-Bond Acceptors	31
Rotatable Bonds	8
Heavy Atoms	170
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3330.90
LogP ≤ 5	28.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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 159325102?

The IUPAC name of CID 159325102 (CID 159325102) is not available.

What is the SMILES notation for CID 159325102?

The canonical SMILES for CID 159325102 is COC(=O)c1cn2c(n1)c1[c-]ccc(-c3c(C)cccc3C)c1n1ccnc21.Cc1c[c-]c2c3nccn3c3nccn3c2c1-c1cnccn1.Cc1cc(C)c(-c2cc[c-]c3c2c2ccsc2n2cc(C)nc32)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cccc(C)c1-c1cc[c-]c2c1C1N=CN(C)C1c1c-2ncn1C.Cc1cn2c(n1)c1[c-]cc(C)c(-c3ncco3)c1n1cncc21.N#Cc1cn2c3ccsc3c3ccc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 159325102?

The InChIKey is WUUAHZZJPNQKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2S.C22H17N4O2.C22H21N4.C18H17N2.C17H11N6.C17H12N5O.C14H6N3S.6Ir/c1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)19-8-9-26-23(19)25-12-16(4)24-22(18)25;1-13-6-4-7-14(2)18(13)15-8-5-9-16-19(15)25-11-10-23-22(25)26-12-17(21(27)28-3)24-20(16)26;1-13-7-5-8-14(2)17(13)15-9-6-10-16-18(15)20-22(26(4)12-24-20)21-19(16)23-11-25(21)3;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-11-2-3-12-15(14(11)13-10-18-4-5-19-13)22-8-7-21-17(22)23-9-6-20-16(12)23;1-10-3-4-12-15(14(10)17-19-5-6-23-17)22-9-18-7-13(22)21-8-11(2)20-16(12)21;15-7-9-8-17-12-5-6-18-13(12)10-3-1-2-4-11(10)14(17)16-9;;;;;;/h5-6,8-12H,1-4H3;4-8,10-12H,1-3H3;5-9,11-12,20,22H,1-4H3;4-7,9-12H,1-3H3;2,4-10H,1H3;3,5-9H,1-2H3;1-3,5-6,8H;;;;;;/q7*-1;;;;;;.

What are the key properties of CID 159325102?

CID 159325102 has a molecular weight of 3330.90 g/mol, XLogP of 28.18, 8 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159325102 is sourced from PubChem (CID 159325102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).