CID 157221649

C289H268Br2N28PdPt — CID 157221649

About CID 157221649

CID 157221649 (PubChem CID 157221649) has the molecular formula C289H268Br2N28PdPt and a molecular weight of 4594.82 g/mol.

Molecular Properties

• Compound Name: CID 157221649
• PubChem CID: 157221649
• Molecular Formula: C289H268Br2N28PdPt
• Molecular Weight: 4594.82 g/mol
• Exact Mass: 4588.89
• IUPAC Name: —
• SMILES: C.C.C.C=C(C)c1ccccc1N.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)C(C)(C)c1ccccc1N3c1ccccn1.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)C(C)(C)c1ccccc1N3c1ccccn1.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Br)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Br)ccc21.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1ccccc1N3c1ccccn1.[Pd+2].[Pt+2]
• InChI: InChI=1S/2C52H47N5.2C52H45N5.C29H27N3.2C20H17BrN2.C9H11N.3CH4.Pd.Pt/c4*1-49(2)35-26-25-32(29-43(35)57-47-36(49)19-15-20-37(47)52(7,8)38-21-16-28-54-48(38)57)55-41-22-11-9-17-33(41)50(3,4)39-30-40-45(31-44(39)55)56(46-24-13-14-27-53-46)42-23-12-10-18-34(42)51(40,5)6;1-28(2)19-11-5-7-13-23(19)31-24-18-26-22(17-21(24)28)29(3,4)20-12-6-8-14-25(20)32(26)27-15-9-10-16-30-27;2*1-20(2)15-7-3-4-8-17(15)23(19-9-5-6-12-22-19)18-13-14(21)10-11-16(18)20;1-7(2)8-5-3-4-6-9(8)10;;;;;/h2*9-31H,1-8H3;2*9-28,30H,1-8H3;5-18,31H,1-4H3;2*3-13H,1-2H3;3-6H,1,10H2,2H3;3*1H4;;/q;;2*-2;;;;;;;;2*+2
• InChIKey: BZRLJPHTCXMDJM-UHFFFAOYSA-N
• XLogP: 76.66
• TPSA: 228.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 321
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4594.82
LogP ≤ 5	76.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of CID 157221649?

The IUPAC name of CID 157221649 (CID 157221649) is not available.

What is the SMILES notation for CID 157221649?

The canonical SMILES for CID 157221649 is C.C.C.C=C(C)c1ccccc1N.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2cc3c([c-]c2N(c2[c-]c4c(cc2)C(C)(C)c2cccc5c2N4c2ncccc2C5(C)C)c2ccccc21)N(c1ccccn1)c1ccccc1C3(C)C.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)C(C)(C)c1ccccc1N3c1ccccn1.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)C(C)(C)c1ccccc1N3c1ccccn1.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Br)ccc21.CC1(C)c2ccccc2N(c2ccccn2)c2cc(Br)ccc21.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1ccccc1N3c1ccccn1.[Pd+2].[Pt+2].

What is the InChIKey of CID 157221649?

The InChIKey is BZRLJPHTCXMDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H47N5.2C52H45N5.C29H27N3.2C20H17BrN2.C9H11N.3CH4.Pd.Pt/c4*1-49(2)35-26-25-32(29-43(35)57-47-36(49)19-15-20-37(47)52(7,8)38-21-16-28-54-48(38)57)55-41-22-11-9-17-33(41)50(3,4)39-30-40-45(31-44(39)55)56(46-24-13-14-27-53-46)42-23-12-10-18-34(42)51(40,5)6;1-28(2)19-11-5-7-13-23(19)31-24-18-26-22(17-21(24)28)29(3,4)20-12-6-8-14-25(20)32(26)27-15-9-10-16-30-27;2*1-20(2)15-7-3-4-8-17(15)23(19-9-5-6-12-22-19)18-13-14(21)10-11-16(18)20;1-7(2)8-5-3-4-6-9(8)10;;;;;/h2*9-31H,1-8H3;2*9-28,30H,1-8H3;5-18,31H,1-4H3;2*3-13H,1-2H3;3-6H,1,10H2,2H3;3*1H4;;/q;;2*-2;;;;;;;;2*+2.

What are the key properties of CID 157221649?

CID 157221649 has a molecular weight of 4594.82 g/mol, XLogP of 76.66, 12 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157221649 is sourced from PubChem (CID 157221649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).