CID 159162901

C92H87N10Pt3S2-3 — CID 159162901

IUPAC—

SMILESCC1(C)c2[c-]c(ccc2)-c2nc(cn2-c2ccccc2)C(C)(C)c2cccc(c2)-c2nc1cn2-c1ccccc1.Cn1cc2nc1-c1[c-]c(ccc1)C(C)(C)c1cn(C)c(n1)-c1cccc(c1)C2(C)C.[Pt].[Pt].[Pt].[c-]1c2cccc1C1(CCCCC1)c1csc(n1)-c1cccc(c1)C1(CCCCC1)c1csc-2n1

InChIInChI=1S/C36H31N4.C30H29N2S2.C26H27N4.3Pt/c1-35(2)27-15-11-13-25(21-27)34-38-32(24-40(34)30-19-9-6-10-20-30)36(3,4)28-16-12-14-26(22-28)33-37-31(35)23-39(33)29-17-7-5-8-18-29;1-3-13-29(14-4-1)23-11-7-9-21(17-23)28-32-26(20-34-28)30(15-5-2-6-16-30)24-12-8-10-22(18-24)27-31-25(29)19-33-27;1-25(2)19-11-7-9-17(13-19)24-28-22(16-30(24)6)26(3,4)20-12-8-10-18(14-20)23-27-21(25)15-29(23)5;;;/h5-21,23-24H,1-4H3;7-12,17,19-20H,1-6,13-16H2;7-13,15-16H,1-6H3;;;/q3*-1;;;

InChIKeyCOLDOJCBARSIAE-UHFFFAOYSA-N

MW1982.15 g/mol

LogP21.95

Rot. Bonds2

About CID 159162901

CID 159162901 (PubChem CID 159162901) has the molecular formula C92H87N10Pt3S2-3 and a molecular weight of 1982.15 g/mol.

Molecular Properties

Compound Name	CID 159162901
PubChem CID	159162901
Molecular Formula	C92H87N10Pt3S2-3
Molecular Weight	1982.15 g/mol
Exact Mass	1980.55
IUPAC Name	—
SMILES	CC1(C)c2[c-]c(ccc2)-c2nc(cn2-c2ccccc2)C(C)(C)c2cccc(c2)-c2nc1cn2-c1ccccc1.Cn1cc2nc1-c1[c-]c(ccc1)C(C)(C)c1cn(C)c(n1)-c1cccc(c1)C2(C)C.[Pt].[Pt].[Pt].[c-]1c2cccc1C1(CCCCC1)c1csc(n1)-c1cccc(c1)C1(CCCCC1)c1csc-2n1
InChI	InChI=1S/C36H31N4.C30H29N2S2.C26H27N4.3Pt/c1-35(2)27-15-11-13-25(21-27)34-38-32(24-40(34)30-19-9-6-10-20-30)36(3,4)28-16-12-14-26(22-28)33-37-31(35)23-39(33)29-17-7-5-8-18-29;1-3-13-29(14-4-1)23-11-7-9-21(17-23)28-32-26(20-34-28)30(15-5-2-6-16-30)24-12-8-10-22(18-24)27-31-25(29)19-33-27;1-25(2)19-11-7-9-17(13-19)24-28-22(16-30(24)6)26(3,4)20-12-8-10-18(14-20)23-27-21(25)15-29(23)5;;;/h5-21,23-24H,1-4H3;7-12,17,19-20H,1-6,13-16H2;7-13,15-16H,1-6H3;;;/q3*-1;;;
InChIKey	COLDOJCBARSIAE-UHFFFAOYSA-N
XLogP	21.95
TPSA	97.06 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	2
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.15
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159162901?

The IUPAC name of CID 159162901 (CID 159162901) is not available.

What is the SMILES notation for CID 159162901?

The canonical SMILES for CID 159162901 is CC1(C)c2[c-]c(ccc2)-c2nc(cn2-c2ccccc2)C(C)(C)c2cccc(c2)-c2nc1cn2-c1ccccc1.Cn1cc2nc1-c1[c-]c(ccc1)C(C)(C)c1cn(C)c(n1)-c1cccc(c1)C2(C)C.[Pt].[Pt].[Pt].[c-]1c2cccc1C1(CCCCC1)c1csc(n1)-c1cccc(c1)C1(CCCCC1)c1csc-2n1.

What is the InChIKey of CID 159162901?

The InChIKey is COLDOJCBARSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N4.C30H29N2S2.C26H27N4.3Pt/c1-35(2)27-15-11-13-25(21-27)34-38-32(24-40(34)30-19-9-6-10-20-30)36(3,4)28-16-12-14-26(22-28)33-37-31(35)23-39(33)29-17-7-5-8-18-29;1-3-13-29(14-4-1)23-11-7-9-21(17-23)28-32-26(20-34-28)30(15-5-2-6-16-30)24-12-8-10-22(18-24)27-31-25(29)19-33-27;1-25(2)19-11-7-9-17(13-19)24-28-22(16-30(24)6)26(3,4)20-12-8-10-18(14-20)23-27-21(25)15-29(23)5;;;/h5-21,23-24H,1-4H3;7-12,17,19-20H,1-6,13-16H2;7-13,15-16H,1-6H3;;;/q3*-1;;;.

What are the key properties of CID 159162901?

CID 159162901 has a molecular weight of 1982.15 g/mol, XLogP of 21.95, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159162901 is sourced from PubChem (CID 159162901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).