CID 157473001

C163H112F6N16Pt5 — CID 157473001

IUPAC—
SMILESCC(C)(c1[c-]c(-c2nccc3ccccc23)ccc1)c1[c-]c(-c2nccc3ccccc23)ccc1.CC1(C)c2[c-]c(cc3ccccc23)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1c1ccccc1c2.CC1(C)c2cc(F)cc(n2)-c2[c-]c(c(F)nc2F)C(C)(C)c2[c-]c(c(F)nc2F)-c2cc(F)cc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1.[c-]1c(N(c2[c-]c(-n3ncc4ccccc43)ccc2)c2ccccc2)cccc1-n1ncc2ccccc21
InChIInChI=1S/C44H32N2.C33H24N2.C32H21N5.C28H19N3.C26H16F6N4.5Pt/c1-43(2)37-23-31(21-27-13-5-9-17-33(27)37)39-25-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)26-40(46-42)32-22-28-14-6-10-18-34(28)38(43)24-32;1-33(2,27-13-7-11-25(21-27)31-29-15-5-3-9-23(29)17-19-34-31)28-14-8-12-26(22-28)32-30-16-6-4-10-24(30)18-20-35-32;1-2-12-26(13-3-1)35(27-14-8-16-29(20-27)36-31-18-6-4-10-24(31)22-33-36)28-15-9-17-30(21-28)37-32-19-7-5-11-25(32)23-34-37;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-25(2)15-9-13(21(29)35-23(15)31)17-5-11(27)7-19(33-17)26(3,4)20-8-12(28)6-18(34-20)14-10-16(25)24(32)36-22(14)30;;;;;/h5-22,25-26H,1-4H3;3-20H,1-2H3;1-19,22-23H;1-19H;5-8H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyKJZCWSMYCLIQRS-UHFFFAOYSA-N
MW3384.18 g/mol
LogP39.34
Rot. Bonds14

About CID 157473001

CID 157473001 (PubChem CID 157473001) has the molecular formula C163H112F6N16Pt5 and a molecular weight of 3384.18 g/mol.

Molecular Properties

Compound NameCID 157473001
PubChem CID157473001
Molecular FormulaC163H112F6N16Pt5
Molecular Weight3384.18 g/mol
Exact Mass3381.74
IUPAC Name—
SMILESCC(C)(c1[c-]c(-c2nccc3ccccc23)ccc1)c1[c-]c(-c2nccc3ccccc23)ccc1.CC1(C)c2[c-]c(cc3ccccc23)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1c1ccccc1c2.CC1(C)c2cc(F)cc(n2)-c2[c-]c(c(F)nc2F)C(C)(C)c2[c-]c(c(F)nc2F)-c2cc(F)cc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1.[c-]1c(N(c2[c-]c(-n3ncc4ccccc43)ccc2)c2ccccc2)cccc1-n1ncc2ccccc21
InChIInChI=1S/C44H32N2.C33H24N2.C32H21N5.C28H19N3.C26H16F6N4.5Pt/c1-43(2)37-23-31(21-27-13-5-9-17-33(27)37)39-25-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)26-40(46-42)32-22-28-14-6-10-18-34(28)38(43)24-32;1-33(2,27-13-7-11-25(21-27)31-29-15-5-3-9-23(29)17-19-34-31)28-14-8-12-26(22-28)32-30-16-6-4-10-24(30)18-20-35-32;1-2-12-26(13-3-1)35(27-14-8-16-29(20-27)36-31-18-6-4-10-24(31)22-33-36)28-15-9-17-30(21-28)37-32-19-7-5-11-25(32)23-34-37;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-25(2)15-9-13(21(29)35-23(15)31)17-5-11(27)7-19(33-17)26(3,4)20-8-12(28)6-18(34-20)14-10-16(25)24(32)36-22(14)30;;;;;/h5-22,25-26H,1-4H3;3-20H,1-2H3;1-19,22-23H;1-19H;5-8H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyKJZCWSMYCLIQRS-UHFFFAOYSA-N
XLogP39.34
TPSA171.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003384.18
LogP ≤ 539.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157473001?
The IUPAC name of CID 157473001 (CID 157473001) is not available.
What is the SMILES notation for CID 157473001?
The canonical SMILES for CID 157473001 is CC(C)(c1[c-]c(-c2nccc3ccccc23)ccc1)c1[c-]c(-c2nccc3ccccc23)ccc1.CC1(C)c2[c-]c(cc3ccccc23)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1c1ccccc1c2.CC1(C)c2cc(F)cc(n2)-c2[c-]c(c(F)nc2F)C(C)(C)c2[c-]c(c(F)nc2F)-c2cc(F)cc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1.[c-]1c(N(c2[c-]c(-n3ncc4ccccc43)ccc2)c2ccccc2)cccc1-n1ncc2ccccc21.
What is the InChIKey of CID 157473001?
The InChIKey is KJZCWSMYCLIQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C33H24N2.C32H21N5.C28H19N3.C26H16F6N4.5Pt/c1-43(2)37-23-31(21-27-13-5-9-17-33(27)37)39-25-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)26-40(46-42)32-22-28-14-6-10-18-34(28)38(43)24-32;1-33(2,27-13-7-11-25(21-27)31-29-15-5-3-9-23(29)17-19-34-31)28-14-8-12-26(22-28)32-30-16-6-4-10-24(30)18-20-35-32;1-2-12-26(13-3-1)35(27-14-8-16-29(20-27)36-31-18-6-4-10-24(31)22-33-36)28-15-9-17-30(21-28)37-32-19-7-5-11-25(32)23-34-37;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-25(2)15-9-13(21(29)35-23(15)31)17-5-11(27)7-19(33-17)26(3,4)20-8-12(28)6-18(34-20)14-10-16(25)24(32)36-22(14)30;;;;;/h5-22,25-26H,1-4H3;3-20H,1-2H3;1-19,22-23H;1-19H;5-8H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 157473001?
CID 157473001 has a molecular weight of 3384.18 g/mol, XLogP of 39.34, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157473001 is sourced from PubChem (CID 157473001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).