CID 157217557

C140H118CoCuN22Pt2S2 — CID 157217557

IUPAC—
SMILESCC1(C)c2[c-]c(c(-c3ccccc3)s2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(c(-c3ccccc3)s2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.[Co+2].[Cu+2].[Pt+2].[Pt+2]
InChIInChI=1S/C44H34N4S2.3C32H28N6.Co.Cu.2Pt/c1-43(2)37-25-33(39(49-37)29-17-9-5-10-18-29)36-28-48(32-23-15-8-16-24-32)42(46-36)44(3,4)38-26-34(40(50-38)30-19-11-6-12-20-30)35-27-47(41(43)45-35)31-21-13-7-14-22-31;3*1-31(2)27-17-15-23(33-27)26-20-38(22-13-9-6-10-14-22)30(36-26)32(3,4)28-18-16-24(34-28)25-19-37(29(31)35-25)21-11-7-5-8-12-21;;;;/h5-24,27-28H,1-4H3;3*5-20H,1-4H3;;;;/q4*-2;4*+2
InChIKeyACPDKHYFKSYLOO-UHFFFAOYSA-N
MW2685.41 g/mol
LogP30.22
Rot. Bonds10

About CID 157217557

CID 157217557 (PubChem CID 157217557) has the molecular formula C140H118CoCuN22Pt2S2 and a molecular weight of 2685.41 g/mol.

Molecular Properties

Compound NameCID 157217557
PubChem CID157217557
Molecular FormulaC140H118CoCuN22Pt2S2
Molecular Weight2685.41 g/mol
Exact Mass2682.73
IUPAC Name—
SMILESCC1(C)c2[c-]c(c(-c3ccccc3)s2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(c(-c3ccccc3)s2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.[Co+2].[Cu+2].[Pt+2].[Pt+2]
InChIInChI=1S/C44H34N4S2.3C32H28N6.Co.Cu.2Pt/c1-43(2)37-25-33(39(49-37)29-17-9-5-10-18-29)36-28-48(32-23-15-8-16-24-32)42(46-36)44(3,4)38-26-34(40(50-38)30-19-11-6-12-20-30)35-27-47(41(43)45-35)31-21-13-7-14-22-31;3*1-31(2)27-17-15-23(33-27)26-20-38(22-13-9-6-10-14-22)30(36-26)32(3,4)28-18-16-24(34-28)25-19-37(29(31)35-25)21-11-7-5-8-12-21;;;;/h5-24,27-28H,1-4H3;3*5-20H,1-4H3;;;;/q4*-2;4*+2
InChIKeyACPDKHYFKSYLOO-UHFFFAOYSA-N
XLogP30.22
TPSA227.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002685.41
LogP ≤ 530.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 157217557?
The IUPAC name of CID 157217557 (CID 157217557) is not available.
What is the SMILES notation for CID 157217557?
The canonical SMILES for CID 157217557 is CC1(C)c2[c-]c(c(-c3ccccc3)s2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(c(-c3ccccc3)s2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.[Co+2].[Cu+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157217557?
The InChIKey is ACPDKHYFKSYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4S2.3C32H28N6.Co.Cu.2Pt/c1-43(2)37-25-33(39(49-37)29-17-9-5-10-18-29)36-28-48(32-23-15-8-16-24-32)42(46-36)44(3,4)38-26-34(40(50-38)30-19-11-6-12-20-30)35-27-47(41(43)45-35)31-21-13-7-14-22-31;3*1-31(2)27-17-15-23(33-27)26-20-38(22-13-9-6-10-14-22)30(36-26)32(3,4)28-18-16-24(34-28)25-19-37(29(31)35-25)21-11-7-5-8-12-21;;;;/h5-24,27-28H,1-4H3;3*5-20H,1-4H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157217557?
CID 157217557 has a molecular weight of 2685.41 g/mol, XLogP of 30.22, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157217557 is sourced from PubChem (CID 157217557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).