CID 157445649

C180H161N29OPt6S-6 — CID 157445649

About CID 157445649

CID 157445649 (PubChem CID 157445649) has the molecular formula C180H161N29OPt6S-6 and a molecular weight of 3949.00 g/mol.

Molecular Properties

• Compound Name: CID 157445649
• PubChem CID: 157445649
• Molecular Formula: C180H161N29OPt6S-6
• Molecular Weight: 3949.00 g/mol
• Exact Mass: 3946.11
• IUPAC Name: —
• SMILES: CC.CC.CC.CC.CN1C=CN(c2[c-]c(N3c4[c-]c(-c5nc6ccccc6o5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(-c5nc6ccccc6s5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(N5C=CN(C)[CH-]5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(N5C=NN(C)[CH-]5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(N5[CH-]N(C)C=N5)ccc4CCc4ccccc43)ccc2)[CH-]1.[Pt+2].[Pt+4].[Pt+4].[Pt+4].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cccn3)ccc2C=Cc2ccccc21
• InChI: InChI=1S/C31H23N4O.C31H23N4S.C28H25N5.C28H18N4.2C27H24N6.4C2H6.6Pt/c2*1-33-17-18-34(21-33)25-8-6-9-26(20-25)35-28-11-4-2-7-22(28)13-14-23-15-16-24(19-29(23)35)31-32-27-10-3-5-12-30(27)36-31;1-29-14-16-31(20-29)24-7-5-8-26(18-24)33-27-9-4-3-6-22(27)10-11-23-12-13-25(19-28(23)33)32-17-15-30(2)21-32;1-2-11-27-21(7-1)12-13-22-14-15-24(31-18-6-17-30-31)20-28(22)32(27)25-9-5-8-23(19-25)26-10-3-4-16-29-26;1-29-14-15-31(19-29)23-7-5-8-25(16-23)33-26-9-4-3-6-21(26)10-11-22-12-13-24(17-27(22)33)32-18-28-30(2)20-32;1-29-14-15-31(19-29)23-7-5-8-25(16-23)33-26-9-4-3-6-21(26)10-11-22-12-13-24(17-27(22)33)32-20-30(2)18-28-32;4*1-2;;;;;;/h2*2-12,15-18,21H,13-14H2,1H3;3-9,12-17,20-21H,10-11H2,1-2H3;1-18H;2*3-9,12-15,18-20H,10-11H2,1-2H3;4*1-2H3;;;;;;/q2*-3;-4;-2;2*-4;;;;;;;+2;3*+4
• InChIKey: MOTLLMGLSVHYTG-UHFFFAOYSA-N
• XLogP: 40.62
• TPSA: 165.63 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3949.00
LogP ≤ 5	40.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157445649?

The IUPAC name of CID 157445649 (CID 157445649) is not available.

What is the SMILES notation for CID 157445649?

The canonical SMILES for CID 157445649 is CC.CC.CC.CC.CN1C=CN(c2[c-]c(N3c4[c-]c(-c5nc6ccccc6o5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(-c5nc6ccccc6s5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(N5C=CN(C)[CH-]5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(N5C=NN(C)[CH-]5)ccc4CCc4ccccc43)ccc2)[CH-]1.CN1C=CN(c2[c-]c(N3c4[c-]c(N5[CH-]N(C)C=N5)ccc4CCc4ccccc43)ccc2)[CH-]1.[Pt+2].[Pt+4].[Pt+4].[Pt+4].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cccn3)ccc2C=Cc2ccccc21.

What is the InChIKey of CID 157445649?

The InChIKey is MOTLLMGLSVHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N4O.C31H23N4S.C28H25N5.C28H18N4.2C27H24N6.4C2H6.6Pt/c2*1-33-17-18-34(21-33)25-8-6-9-26(20-25)35-28-11-4-2-7-22(28)13-14-23-15-16-24(19-29(23)35)31-32-27-10-3-5-12-30(27)36-31;1-29-14-16-31(20-29)24-7-5-8-26(18-24)33-27-9-4-3-6-22(27)10-11-23-12-13-25(19-28(23)33)32-17-15-30(2)21-32;1-2-11-27-21(7-1)12-13-22-14-15-24(31-18-6-17-30-31)20-28(22)32(27)25-9-5-8-23(19-25)26-10-3-4-16-29-26;1-29-14-15-31(19-29)23-7-5-8-25(16-23)33-26-9-4-3-6-21(26)10-11-22-12-13-24(17-27(22)33)32-18-28-30(2)20-32;1-29-14-15-31(19-29)23-7-5-8-25(16-23)33-26-9-4-3-6-21(26)10-11-22-12-13-24(17-27(22)33)32-20-30(2)18-28-32;4*1-2;;;;;;/h2*2-12,15-18,21H,13-14H2,1H3;3-9,12-17,20-21H,10-11H2,1-2H3;1-18H;2*3-9,12-15,18-20H,10-11H2,1-2H3;4*1-2H3;;;;;;/q2*-3;-4;-2;2*-4;;;;;;;+2;3*+4.

What are the key properties of CID 157445649?

CID 157445649 has a molecular weight of 3949.00 g/mol, XLogP of 40.62, 18 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157445649 is sourced from PubChem (CID 157445649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).