CID 162273392

C143H89B4N27Pt4 — CID 162273392

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(C)c6nccnc65)[c-]c4N23)c2ccccc21.[Pt+2].[Pt+2].[Pt+4].[Pt+4].[c-]1c(-n2cccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21.[c-]1c(-n2ccnn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21.[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3[CH-]N(c4ccccc4)c4nccnc43)[c-]c21
InChIInChI=1S/C48H30BN7.C38H26BN7.C29H17BN6.C28H16BN7.4Pt/c1-3-13-33(14-4-1)52-31-53(44-22-12-11-21-43(44)52)35-23-25-39-37-17-7-9-19-41(37)49-42-20-10-8-18-38(42)40-26-24-36(30-46(40)56(49)45(39)29-35)55-32-54(34-15-5-2-6-16-34)47-48(55)51-28-27-50-47;1-42-23-44(34-14-8-7-13-33(34)42)25-15-17-29-27-9-3-5-11-31(27)39-32-12-6-4-10-28(32)30-18-16-26(22-36(30)46(39)35(29)21-25)45-24-43(2)37-38(45)41-20-19-40-37;1-3-8-26-22(6-1)24-12-10-20(34-16-5-14-32-34)18-28(24)36-29-19-21(35-17-15-31-33-35)11-13-25(29)23-7-2-4-9-27(23)30(26)36;1-3-7-25-21(5-1)23-11-9-19(34-15-13-30-32-34)17-27(23)36-28-18-20(35-16-14-31-33-35)10-12-24(28)22-6-2-4-8-26(22)29(25)36;;;;/h1-28,31-32H;3-20,23-24H,1-2H3;1-17H;1-16H;;;;/q2*-4;2*-2;2*+2;2*+4
InChIKeyKRTJHPJVQWRLHR-UHFFFAOYSA-N
MW3009.03 g/mol
LogP23.50
Rot. Bonds10

About CID 162273392

CID 162273392 (PubChem CID 162273392) has the molecular formula C143H89B4N27Pt4 and a molecular weight of 3009.03 g/mol.

Molecular Properties

Compound NameCID 162273392
PubChem CID162273392
Molecular FormulaC143H89B4N27Pt4
Molecular Weight3009.03 g/mol
Exact Mass3007.68
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(C)c6nccnc65)[c-]c4N23)c2ccccc21.[Pt+2].[Pt+2].[Pt+4].[Pt+4].[c-]1c(-n2cccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21.[c-]1c(-n2ccnn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21.[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3[CH-]N(c4ccccc4)c4nccnc43)[c-]c21
InChIInChI=1S/C48H30BN7.C38H26BN7.C29H17BN6.C28H16BN7.4Pt/c1-3-13-33(14-4-1)52-31-53(44-22-12-11-21-43(44)52)35-23-25-39-37-17-7-9-19-41(37)49-42-20-10-8-18-38(42)40-26-24-36(30-46(40)56(49)45(39)29-35)55-32-54(34-15-5-2-6-16-34)47-48(55)51-28-27-50-47;1-42-23-44(34-14-8-7-13-33(34)42)25-15-17-29-27-9-3-5-11-31(27)39-32-12-6-4-10-28(32)30-18-16-26(22-36(30)46(39)35(29)21-25)45-24-43(2)37-38(45)41-20-19-40-37;1-3-8-26-22(6-1)24-12-10-20(34-16-5-14-32-34)18-28(24)36-29-19-21(35-17-15-31-33-35)11-13-25(29)23-7-2-4-9-27(23)30(26)36;1-3-7-25-21(5-1)23-11-9-19(34-15-13-30-32-34)17-27(23)36-28-18-20(35-16-14-31-33-35)10-12-24(28)22-6-2-4-8-26(22)29(25)36;;;;/h1-28,31-32H;3-20,23-24H,1-2H3;1-17H;1-16H;;;;/q2*-4;2*-2;2*+2;2*+4
InChIKeyKRTJHPJVQWRLHR-UHFFFAOYSA-N
XLogP23.50
TPSA200.39 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds10
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003009.03
LogP ≤ 523.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162273392?
The IUPAC name of CID 162273392 (CID 162273392) is not available.
What is the SMILES notation for CID 162273392?
The canonical SMILES for CID 162273392 is CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(C)c6nccnc65)[c-]c4N23)c2ccccc21.[Pt+2].[Pt+2].[Pt+4].[Pt+4].[c-]1c(-n2cccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21.[c-]1c(-n2ccnn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21.[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3[CH-]N(c4ccccc4)c4nccnc43)[c-]c21.
What is the InChIKey of CID 162273392?
The InChIKey is KRTJHPJVQWRLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN7.C38H26BN7.C29H17BN6.C28H16BN7.4Pt/c1-3-13-33(14-4-1)52-31-53(44-22-12-11-21-43(44)52)35-23-25-39-37-17-7-9-19-41(37)49-42-20-10-8-18-38(42)40-26-24-36(30-46(40)56(49)45(39)29-35)55-32-54(34-15-5-2-6-16-34)47-48(55)51-28-27-50-47;1-42-23-44(34-14-8-7-13-33(34)42)25-15-17-29-27-9-3-5-11-31(27)39-32-12-6-4-10-28(32)30-18-16-26(22-36(30)46(39)35(29)21-25)45-24-43(2)37-38(45)41-20-19-40-37;1-3-8-26-22(6-1)24-12-10-20(34-16-5-14-32-34)18-28(24)36-29-19-21(35-17-15-31-33-35)11-13-25(29)23-7-2-4-9-27(23)30(26)36;1-3-7-25-21(5-1)23-11-9-19(34-15-13-30-32-34)17-27(23)36-28-18-20(35-16-14-31-33-35)10-12-24(28)22-6-2-4-8-26(22)29(25)36;;;;/h1-28,31-32H;3-20,23-24H,1-2H3;1-17H;1-16H;;;;/q2*-4;2*-2;2*+2;2*+4.
What are the key properties of CID 162273392?
CID 162273392 has a molecular weight of 3009.03 g/mol, XLogP of 23.50, 10 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162273392 is sourced from PubChem (CID 162273392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).