CID 160825357

C172H138F2N10Pt5 — CID 160825357

IUPAC—
SMILESCC(C)(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)(C)C)cc(n1)-c1[c-]c(ccc1)C(C)(C)c1[c-]c-2ccc1.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c3c(cc2)ccc2ccc(nc23)C(C)(C)c2ccc3ccc4ccc1[c-]c4c3n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)cc2)C(C)(C)c2[c-]c(ccc2F)-c2cccc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cccc1-c1[c-]c(ccc1)Cc1nc(cc3ccccc13)-c1cc3ccccc3c(n1)C2
InChIInChI=1S/C44H32N2.C36H40N2.C32H24N2.C32H20N2.C28H22F2N2.5Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-33(2,3)27-19-29-23-13-11-15-25(17-23)35(7,8)26-16-12-14-24(18-26)30-20-28(34(4,5)6)22-32(38-30)36(9,10)31(21-27)37-29;1-31(2)23-13-9-19-5-7-21-11-15-27(33-29(21)25(19)17-23)32(3,4)28-16-12-22-8-6-20-10-14-24(31)18-26(20)30(22)34-28;1-3-13-27-25(9-1)19-31-32-20-26-10-2-4-14-28(26)30(34-32)18-22-8-6-12-24(16-22)23-11-5-7-21(15-23)17-29(27)33-31;1-27(2)19-15-17(11-13-21(19)29)23-7-5-9-25(31-23)28(3,4)26-10-6-8-24(32-26)18-12-14-22(30)20(27)16-18;;;;;/h5-24H,1-4H3;11-16,19-22H,1-10H3;5-16H,1-4H3;1-14,19-20H,17-18H2;5-14H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyBEOMMNKVCSUCGK-UHFFFAOYSA-N
MW3358.45 g/mol
LogP41.47
Rot. Bonds

About CID 160825357

CID 160825357 (PubChem CID 160825357) has the molecular formula C172H138F2N10Pt5 and a molecular weight of 3358.45 g/mol.

Molecular Properties

Compound NameCID 160825357
PubChem CID160825357
Molecular FormulaC172H138F2N10Pt5
Molecular Weight3358.45 g/mol
Exact Mass3355.93
IUPAC Name—
SMILESCC(C)(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)(C)C)cc(n1)-c1[c-]c(ccc1)C(C)(C)c1[c-]c-2ccc1.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c3c(cc2)ccc2ccc(nc23)C(C)(C)c2ccc3ccc4ccc1[c-]c4c3n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)cc2)C(C)(C)c2[c-]c(ccc2F)-c2cccc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cccc1-c1[c-]c(ccc1)Cc1nc(cc3ccccc13)-c1cc3ccccc3c(n1)C2
InChIInChI=1S/C44H32N2.C36H40N2.C32H24N2.C32H20N2.C28H22F2N2.5Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-33(2,3)27-19-29-23-13-11-15-25(17-23)35(7,8)26-16-12-14-24(18-26)30-20-28(34(4,5)6)22-32(38-30)36(9,10)31(21-27)37-29;1-31(2)23-13-9-19-5-7-21-11-15-27(33-29(21)25(19)17-23)32(3,4)28-16-12-22-8-6-20-10-14-24(31)18-26(20)30(22)34-28;1-3-13-27-25(9-1)19-31-32-20-26-10-2-4-14-28(26)30(34-32)18-22-8-6-12-24(16-22)23-11-5-7-21(15-23)17-29(27)33-31;1-27(2)19-15-17(11-13-21(19)29)23-7-5-9-25(31-23)28(3,4)26-10-6-8-24(32-26)18-12-14-22(30)20(27)16-18;;;;;/h5-24H,1-4H3;11-16,19-22H,1-10H3;5-16H,1-4H3;1-14,19-20H,17-18H2;5-14H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyBEOMMNKVCSUCGK-UHFFFAOYSA-N
XLogP41.47
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms189
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003358.45
LogP ≤ 541.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160825357?
The IUPAC name of CID 160825357 (CID 160825357) is not available.
What is the SMILES notation for CID 160825357?
The canonical SMILES for CID 160825357 is CC(C)(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)(C)C)cc(n1)-c1[c-]c(ccc1)C(C)(C)c1[c-]c-2ccc1.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c3c(cc2)ccc2ccc(nc23)C(C)(C)c2ccc3ccc4ccc1[c-]c4c3n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)cc2)C(C)(C)c2[c-]c(ccc2F)-c2cccc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cccc1-c1[c-]c(ccc1)Cc1nc(cc3ccccc13)-c1cc3ccccc3c(n1)C2.
What is the InChIKey of CID 160825357?
The InChIKey is BEOMMNKVCSUCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C36H40N2.C32H24N2.C32H20N2.C28H22F2N2.5Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-33(2,3)27-19-29-23-13-11-15-25(17-23)35(7,8)26-16-12-14-24(18-26)30-20-28(34(4,5)6)22-32(38-30)36(9,10)31(21-27)37-29;1-31(2)23-13-9-19-5-7-21-11-15-27(33-29(21)25(19)17-23)32(3,4)28-16-12-22-8-6-20-10-14-24(31)18-26(20)30(22)34-28;1-3-13-27-25(9-1)19-31-32-20-26-10-2-4-14-28(26)30(34-32)18-22-8-6-12-24(16-22)23-11-5-7-21(15-23)17-29(27)33-31;1-27(2)19-15-17(11-13-21(19)29)23-7-5-9-25(31-23)28(3,4)26-10-6-8-24(32-26)18-12-14-22(30)20(27)16-18;;;;;/h5-24H,1-4H3;11-16,19-22H,1-10H3;5-16H,1-4H3;1-14,19-20H,17-18H2;5-14H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 160825357?
CID 160825357 has a molecular weight of 3358.45 g/mol, XLogP of 41.47, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160825357 is sourced from PubChem (CID 160825357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).