CID 159782346

C139H119Cu2N34Pt3S3-3 — CID 159782346

IUPAC—
SMILESCC1(C)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.CC1(C)c2nnc([n-]2)-c2[c-]c(n(-c3ccccc3)n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2nnc1[n-]2.Cc1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C)c1)-c1nc(cs1)C(C)(C)c1csc-2n1.Cn1cc2nc1-c1ccc(s1)-c1nc(cn1C)-c1[c-]c(ccn1)C(C)(C)c1[c-]c-2ncc1.[Cu+2].[Cu].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C30H26N8.C28H23N10.C26H24N2S2.C25H20N6S.2Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;1-27(2)21-15-19(36-38(21)18-13-9-6-10-14-18)22-30-24(34-32-22)28(3,4)25-31-23(33-35-25)20-16-37(26(27)29-20)17-11-7-5-8-12-17;1-15-7-17-11-19(9-15)25(3,4)20-10-16(2)8-18(12-20)24-28-22(14-30-24)26(5,6)21-13-29-23(17)27-21;1-25(2)15-7-9-26-17(11-15)19-13-30(3)23(28-19)21-5-6-22(32-21)24-29-20(14-31(24)4)18-12-16(25)8-10-27-18;;;;;/h2*5-18H,1-4H3;5-14,16H,1-4H3;7-10,13-14H,1-6H3;5-10,13-14H,1-4H3;;;;;/q2*-2;-3;2*-2;;4*+2
InChIKeyBXMFPBRZXUSOCK-UHFFFAOYSA-N
MW3074.25 g/mol
LogP25.79
Rot. Bonds6

About CID 159782346

CID 159782346 (PubChem CID 159782346) has the molecular formula C139H119Cu2N34Pt3S3-3 and a molecular weight of 3074.25 g/mol.

Molecular Properties

Compound NameCID 159782346
PubChem CID159782346
Molecular FormulaC139H119Cu2N34Pt3S3-3
Molecular Weight3074.25 g/mol
Exact Mass3070.71
IUPAC Name—
SMILESCC1(C)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.CC1(C)c2nnc([n-]2)-c2[c-]c(n(-c3ccccc3)n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2nnc1[n-]2.Cc1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C)c1)-c1nc(cs1)C(C)(C)c1csc-2n1.Cn1cc2nc1-c1ccc(s1)-c1nc(cn1C)-c1[c-]c(ccn1)C(C)(C)c1[c-]c-2ncc1.[Cu+2].[Cu].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C30H26N8.C28H23N10.C26H24N2S2.C25H20N6S.2Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;1-27(2)21-15-19(36-38(21)18-13-9-6-10-14-18)22-30-24(34-32-22)28(3,4)25-31-23(33-35-25)20-16-37(26(27)29-20)17-11-7-5-8-12-17;1-15-7-17-11-19(9-15)25(3,4)20-10-16(2)8-18(12-20)24-28-22(14-30-24)26(5,6)21-13-29-23(17)27-21;1-25(2)15-7-9-26-17(11-15)19-13-30(3)23(28-19)21-5-6-22(32-21)24-29-20(14-31(24)4)18-12-16(25)8-10-27-18;;;;;/h2*5-18H,1-4H3;5-14,16H,1-4H3;7-10,13-14H,1-6H3;5-10,13-14H,1-4H3;;;;;/q2*-2;-3;2*-2;;4*+2
InChIKeyBXMFPBRZXUSOCK-UHFFFAOYSA-N
XLogP25.79
TPSA381.84 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds6
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003074.25
LogP ≤ 525.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159782346?
The IUPAC name of CID 159782346 (CID 159782346) is not available.
What is the SMILES notation for CID 159782346?
The canonical SMILES for CID 159782346 is CC1(C)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.CC1(C)c2nnc([n-]2)-c2[c-]c(n(-c3ccccc3)n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2nnc1[n-]2.Cc1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C)c1)-c1nc(cs1)C(C)(C)c1csc-2n1.Cn1cc2nc1-c1ccc(s1)-c1nc(cn1C)-c1[c-]c(ccn1)C(C)(C)c1[c-]c-2ncc1.[Cu+2].[Cu].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159782346?
The InChIKey is BXMFPBRZXUSOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H26N8.C28H23N10.C26H24N2S2.C25H20N6S.2Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;1-27(2)21-15-19(36-38(21)18-13-9-6-10-14-18)22-30-24(34-32-22)28(3,4)25-31-23(33-35-25)20-16-37(26(27)29-20)17-11-7-5-8-12-17;1-15-7-17-11-19(9-15)25(3,4)20-10-16(2)8-18(12-20)24-28-22(14-30-24)26(5,6)21-13-29-23(17)27-21;1-25(2)15-7-9-26-17(11-15)19-13-30(3)23(28-19)21-5-6-22(32-21)24-29-20(14-31(24)4)18-12-16(25)8-10-27-18;;;;;/h2*5-18H,1-4H3;5-14,16H,1-4H3;7-10,13-14H,1-6H3;5-10,13-14H,1-4H3;;;;;/q2*-2;-3;2*-2;;4*+2.
What are the key properties of CID 159782346?
CID 159782346 has a molecular weight of 3074.25 g/mol, XLogP of 25.79, 6 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159782346 is sourced from PubChem (CID 159782346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).