CID 157323710

C117H121IrN11O3S — CID 157323710

IUPAC—

SMILESC1=CN2C=CN3Cc4cccc1c4C23.CC(=O)C=C(C)O.CC(C)(C)C1=Cc2cccc3c2C2C1c1ccccc1N2C3.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)oc1ccccc13.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)sc1ccccc13.Cc1cc2c(cc1C)N1C(C(C)(C)C)=Nc3nc(C(C)(C)C)c[c-]c3C1[N-]2.[Ir]

InChIInChI=1S/C28H27N2O.C28H27N2S.C23H28N4.C21H21N.C12H10N2.C5H8O2.Ir/c2*1-17(2)20-9-7-10-21(18(3)4)27(20)30-13-12-29-16-19-14-26-24(15-23(19)28(29)30)22-8-5-6-11-25(22)31-26;1-13-11-16-17(12-14(13)2)27-20(24-16)15-9-10-18(22(3,4)5)25-19(15)26-21(27)23(6,7)8;1-21(2,3)16-11-13-7-6-8-14-12-22-17-10-5-4-9-15(17)19(16)20(22)18(13)14;1-2-9-4-5-13-6-7-14-8-10(3-1)11(9)12(13)14;1-4(6)3-5(2)7;/h2*5-15,17-18H,16H2,1-4H3;10-12,20H,1-8H3;4-11,19-20H,12H2,1-3H3;1-7,12H,8H2;3,6H,1-2H3;/q2*+1;-2;;;;

InChIKeyGJUUOEGZCBCLMC-UHFFFAOYSA-N

MW1953.61 g/mol

LogP29.35

Rot. Bonds7

About CID 157323710

CID 157323710 (PubChem CID 157323710) has the molecular formula C117H121IrN11O3S and a molecular weight of 1953.61 g/mol.

Molecular Properties

Compound Name	CID 157323710
PubChem CID	157323710
Molecular Formula	C117H121IrN11O3S
Molecular Weight	1953.61 g/mol
Exact Mass	1952.90
IUPAC Name	—
SMILES	C1=CN2C=CN3Cc4cccc1c4C23.CC(=O)C=C(C)O.CC(C)(C)C1=Cc2cccc3c2C2C1c1ccccc1N2C3.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)oc1ccccc13.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)sc1ccccc13.Cc1cc2c(cc1C)N1C(C(C)(C)C)=Nc3nc(C(C)(C)C)c[c-]c3C1[N-]2.[Ir]
InChI	InChI=1S/C28H27N2O.C28H27N2S.C23H28N4.C21H21N.C12H10N2.C5H8O2.Ir/c21-17(2)20-9-7-10-21(18(3)4)27(20)30-13-12-29-16-19-14-26-24(15-23(19)28(29)30)22-8-5-6-11-25(22)31-26;1-13-11-16-17(12-14(13)2)27-20(24-16)15-9-10-18(22(3,4)5)25-19(15)26-21(27)23(6,7)8;1-21(2,3)16-11-13-7-6-8-14-12-22-17-10-5-4-9-15(17)19(16)20(22)18(13)14;1-2-9-4-5-13-6-7-14-8-10(3-1)11(9)12(13)14;1-4(6)3-5(2)7;/h25-15,17-18H,16H2,1-4H3;10-12,20H,1-8H3;4-11,19-20H,12H2,1-3H3;1-7,12H,8H2;3,6H,1-2H3;/q2*+1;-2;;;;
InChIKey	GJUUOEGZCBCLMC-UHFFFAOYSA-N
XLogP	29.35
TPSA	120.37 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	7
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.61
LogP ≤ 5	29.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157323710?

The IUPAC name of CID 157323710 (CID 157323710) is not available.

What is the SMILES notation for CID 157323710?

The canonical SMILES for CID 157323710 is C1=CN2C=CN3Cc4cccc1c4C23.CC(=O)C=C(C)O.CC(C)(C)C1=Cc2cccc3c2C2C1c1ccccc1N2C3.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)oc1ccccc13.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1cc3c(cc1C2)sc1ccccc13.Cc1cc2c(cc1C)N1C(C(C)(C)C)=Nc3nc(C(C)(C)C)c[c-]c3C1[N-]2.[Ir].

What is the InChIKey of CID 157323710?

The InChIKey is GJUUOEGZCBCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2O.C28H27N2S.C23H28N4.C21H21N.C12H10N2.C5H8O2.Ir/c2*1-17(2)20-9-7-10-21(18(3)4)27(20)30-13-12-29-16-19-14-26-24(15-23(19)28(29)30)22-8-5-6-11-25(22)31-26;1-13-11-16-17(12-14(13)2)27-20(24-16)15-9-10-18(22(3,4)5)25-19(15)26-21(27)23(6,7)8;1-21(2,3)16-11-13-7-6-8-14-12-22-17-10-5-4-9-15(17)19(16)20(22)18(13)14;1-2-9-4-5-13-6-7-14-8-10(3-1)11(9)12(13)14;1-4(6)3-5(2)7;/h2*5-15,17-18H,16H2,1-4H3;10-12,20H,1-8H3;4-11,19-20H,12H2,1-3H3;1-7,12H,8H2;3,6H,1-2H3;/q2*+1;-2;;;;.

What are the key properties of CID 157323710?

CID 157323710 has a molecular weight of 1953.61 g/mol, XLogP of 29.35, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157323710 is sourced from PubChem (CID 157323710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).