CID 157249595

C209H207Ir3N11O6Pt2-2 — CID 157249595

IUPAC—

SMILESCC(=O)C=C(C)O.CC1(C)c2cc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc3c2-n2c4c1cccc4c1cccc(c12)C3(C)C.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.CCC(CC)C(=O)C(C)=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2]

InChIInChI=1S/C49H33N3.C46H34N4.C23H26N.2C20H20N.C19H16N.C14H26O2.C13H24O2.C5H8O2.3Ir.2Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-45(2)36-19-11-17-34-35-18-12-20-37-43(35)50(42(34)36)44-38(45)27-33(28-39(44)46(37,3)4)49(31-15-9-13-29(25-31)40-21-5-7-23-47-40)32-16-10-14-30(26-32)41-22-6-8-24-48-41;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;1-6-11(7-2)13(15)10(5)14(16)12(8-3)9-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h2-31H,1H3;5-24,27-28H,1-4H3;7-10,12-15H,1-6H3;2*5-10,12-13H,1-4H3;3-10H,11H2,1-2H3;11-12,15H,6-9H2,1-5H3;9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q2*-2;3*-1;+1;;;;;;;2*+2

InChIKeyPXTFNCHCZFJITN-UHFFFAOYSA-N

MW3935.83 g/mol

LogP52.90

Rot. Bonds32

About CID 157249595

CID 157249595 (PubChem CID 157249595) has the molecular formula C209H207Ir3N11O6Pt2-2 and a molecular weight of 3935.83 g/mol.

Molecular Properties

Compound Name	CID 157249595
PubChem CID	157249595
Molecular Formula	C209H207Ir3N11O6Pt2-2
Molecular Weight	3935.83 g/mol
Exact Mass	3935.44
IUPAC Name	—
SMILES	CC(=O)C=C(C)O.CC1(C)c2cc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc3c2-n2c4c1cccc4c1cccc(c12)C3(C)C.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.CCC(CC)C(=O)C(C)=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2]
InChI	InChI=1S/C49H33N3.C46H34N4.C23H26N.2C20H20N.C19H16N.C14H26O2.C13H24O2.C5H8O2.3Ir.2Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-45(2)36-19-11-17-34-35-18-12-20-37-43(35)50(42(34)36)44-38(45)27-33(28-39(44)46(37,3)4)49(31-15-9-13-29(25-31)40-21-5-7-23-47-40)32-16-10-14-30(26-32)41-22-6-8-24-48-41;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;1-6-11(7-2)13(15)10(5)14(16)12(8-3)9-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h2-31H,1H3;5-24,27-28H,1-4H3;7-10,12-15H,1-6H3;25-10,12-13H,1-4H3;3-10H,11H2,1-2H3;11-12,15H,6-9H2,1-5H3;9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q2-2;3-1;+1;;;;;;;2+2
InChIKey	PXTFNCHCZFJITN-UHFFFAOYSA-N
XLogP	52.90
TPSA	217.42 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	32
Heavy Atoms	231
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3935.83
LogP ≤ 5	52.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157249595?

The IUPAC name of CID 157249595 (CID 157249595) is not available.

What is the SMILES notation for CID 157249595?

The canonical SMILES for CID 157249595 is CC(=O)C=C(C)O.CC1(C)c2cc(N(c3[c-]c(-c4ccccn4)ccc3)c3[c-]c(-c4ccccn4)ccc3)cc3c2-n2c4c1cccc4c1cccc(c12)C3(C)C.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.CCC(CC)C(=O)C(C)=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[Pt+2].

What is the InChIKey of CID 157249595?

The InChIKey is PXTFNCHCZFJITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3.C46H34N4.C23H26N.2C20H20N.C19H16N.C14H26O2.C13H24O2.C5H8O2.3Ir.2Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-45(2)36-19-11-17-34-35-18-12-20-37-43(35)50(42(34)36)44-38(45)27-33(28-39(44)46(37,3)4)49(31-15-9-13-29(25-31)40-21-5-7-23-47-40)32-16-10-14-30(26-32)41-22-6-8-24-48-41;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;1-6-11(7-2)13(15)10(5)14(16)12(8-3)9-4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;;/h2-31H,1H3;5-24,27-28H,1-4H3;7-10,12-15H,1-6H3;2*5-10,12-13H,1-4H3;3-10H,11H2,1-2H3;11-12,15H,6-9H2,1-5H3;9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;;/q2*-2;3*-1;+1;;;;;;;2*+2.

What are the key properties of CID 157249595?

CID 157249595 has a molecular weight of 3935.83 g/mol, XLogP of 52.90, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157249595 is sourced from PubChem (CID 157249595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).