CID 157445649

C180H161N29OPt6S-6 — CID 157445649

IUPAC—
SMILESCC.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
InChIInChI=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
InChIKeyMOTLLMGLSVHYTG-UHFFFAOYSA-N
MW3949.00 g/mol
LogP40.62
Rot. Bonds18

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 NameCID 157445649
PubChem CID157445649
Molecular FormulaC180H161N29OPt6S-6
Molecular Weight3949.00 g/mol
Exact Mass3946.11
IUPAC Name—
SMILESCC.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
InChIInChI=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
InChIKeyMOTLLMGLSVHYTG-UHFFFAOYSA-N
XLogP40.62
TPSA165.63 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003949.00
LogP ≤ 540.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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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).