CID 159811446

C102H94F6N7O4Pt- — CID 159811446

IUPAC—

SMILESCCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Pt]

InChIInChI=1S/C41H34N2.C29H32N2O.C16H16F6O3.C16H12N3.Pt/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-23,25-28H,3,24H2,1-2H3;7-18,20H,6,19H2,1-5H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;-1;

InChIKeyPPLPGXZWLBBQDN-UHFFFAOYSA-N

MW1790.98 g/mol

LogP27.62

Rot. Bonds18

About CID 159811446

CID 159811446 (PubChem CID 159811446) has the molecular formula C102H94F6N7O4Pt- and a molecular weight of 1790.98 g/mol.

Molecular Properties

Compound Name	CID 159811446
PubChem CID	159811446
Molecular Formula	C102H94F6N7O4Pt-
Molecular Weight	1790.98 g/mol
Exact Mass	1789.69
IUPAC Name	—
SMILES	CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Pt]
InChI	InChI=1S/C41H34N2.C29H32N2O.C16H16F6O3.C16H12N3.Pt/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-23,25-28H,3,24H2,1-2H3;7-18,20H,6,19H2,1-5H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;-1;
InChIKey	PPLPGXZWLBBQDN-UHFFFAOYSA-N
XLogP	27.62
TPSA	125.50 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	18
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.98
LogP ≤ 5	27.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159811446?

The IUPAC name of CID 159811446 (CID 159811446) is not available.

What is the SMILES notation for CID 159811446?

The canonical SMILES for CID 159811446 is CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Pt].

What is the InChIKey of CID 159811446?

The InChIKey is PPLPGXZWLBBQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2.C29H32N2O.C16H16F6O3.C16H12N3.Pt/c1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h4-23,25-28H,3,24H2,1-2H3;7-18,20H,6,19H2,1-5H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;/q;;;-1;.

What are the key properties of CID 159811446?

CID 159811446 has a molecular weight of 1790.98 g/mol, XLogP of 27.62, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159811446 is sourced from PubChem (CID 159811446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).