CID 161013587

C228H224BiN11O6PS2V — CID 161013587

About CID 161013587

CID 161013587 (PubChem CID 161013587) has the molecular formula C228H224BiN11O6PS2V and a molecular weight of 3570.41 g/mol.

Molecular Properties

• Compound Name: CID 161013587
• PubChem CID: 161013587
• Molecular Formula: C228H224BiN11O6PS2V
• Molecular Weight: 3570.41 g/mol
• Exact Mass: 3567.60
• IUPAC Name: —
• SMILES: C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c4c(cc1c32)CC(c1nc2ccccc2s1)C(=O)O4.CCC(CC)c1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2.[2H]P.[BiH2].[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[V]
• InChI: InChI=1S/C52H40N2.C40H30.C36H44.C30H35N3O.C26H28N2O2S.C23H21N3O.C21H21NO2S.Bi.H3P.V.2H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;1-3-13(4-2)14-9-10-15-11-16(21(23)24-18(15)12-14)20-22-17-7-5-6-8-19(17)25-20;;;;;/h1-40H;1-30H;13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,14,16H,9-13H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-10,12-13,16H,3-4,11H2,1-2H3;;1H3;;;/b23-21+,24-22+;;;10-9+,25-21-;;8-7+,22-20-;;;;;;/i;;;;;;;;1D
• InChIKey: XHJJWYZCJVIQBH-UDFFTEBVSA-N
• XLogP: 58.71
• TPSA: 169.34 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 250
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3570.41
LogP ≤ 5	58.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161013587?

The IUPAC name of CID 161013587 (CID 161013587) is not available.

What is the SMILES notation for CID 161013587?

The canonical SMILES for CID 161013587 is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c4c(cc1c32)CC(c1nc2ccccc2s1)C(=O)O4.CCC(CC)c1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2.[2H]P.[BiH2].[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[V].

What is the InChIKey of CID 161013587?

The InChIKey is XHJJWYZCJVIQBH-UDFFTEBVSA-N. The full InChI is InChI=1S/C52H40N2.C40H30.C36H44.C30H35N3O.C26H28N2O2S.C23H21N3O.C21H21NO2S.Bi.H3P.V.2H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;1-3-13(4-2)14-9-10-15-11-16(21(23)24-18(15)12-14)20-22-17-7-5-6-8-19(17)25-20;;;;;/h1-40H;1-30H;13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,14,16H,9-13H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-10,12-13,16H,3-4,11H2,1-2H3;;1H3;;;/b23-21+,24-22+;;;10-9+,25-21-;;8-7+,22-20-;;;;;;/i;;;;;;;;1D;;;.

What are the key properties of CID 161013587?

CID 161013587 has a molecular weight of 3570.41 g/mol, XLogP of 58.71, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161013587 is sourced from PubChem (CID 161013587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).