CID 162274924

C164H110B4N21Pd4-13 — CID 162274924

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5ccccn5)[c-]c4N23)c2nccnc21.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(C)c6ccccc65)[c-]c4N23)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(c6ccccc6)c6ccccc65)[c-]c4N23)n1.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3[CH-]N(c4ccccc4)c4ccccc43)[c-]c21
InChIInChI=1S/C50H32BN5.C42H29BN5.C37H27BN5.C35H22BN6.4Pd/c1-3-15-35(16-4-1)52-33-54(47-25-13-11-23-45(47)52)37-27-29-41-39-19-7-9-21-43(39)51-44-22-10-8-20-40(44)42-30-28-38(32-50(42)56(51)49(41)31-37)55-34-53(36-17-5-2-6-18-36)46-24-12-14-26-48(46)55;1-28-24-29(2)48(44-28)32-21-23-36-34-15-7-9-17-38(34)43-37-16-8-6-14-33(37)35-22-20-31(25-41(35)47(43)42(36)26-32)46-27-45(30-12-4-3-5-13-30)39-18-10-11-19-40(39)46;1-24-20-25(2)43(39-24)27-17-19-31-29-11-5-7-13-33(29)38-32-12-6-4-10-28(32)30-18-16-26(21-36(30)42(38)37(31)22-27)41-23-40(3)34-14-8-9-15-35(34)41;1-40-22-41(35-34(40)38-18-19-39-35)24-14-16-28-26-9-3-5-11-30(26)36-29-10-4-2-8-25(29)27-15-13-23(31-12-6-7-17-37-31)20-32(27)42(36)33(28)21-24;;;;/h1-30,33-34H;3-24,27H,1-2H3;4-20,23H,1-3H3;2-19,22H,1H3;;;;/q-4;3*-3;;;;
InChIKeyDLBLEVSXQGIBOW-UHFFFAOYSA-N
MW2843.76 g/mol
LogP31.86
Rot. Bonds11

About CID 162274924

CID 162274924 (PubChem CID 162274924) has the molecular formula C164H110B4N21Pd4-13 and a molecular weight of 2843.76 g/mol.

Molecular Properties

Compound NameCID 162274924
PubChem CID162274924
Molecular FormulaC164H110B4N21Pd4-13
Molecular Weight2843.76 g/mol
Exact Mass2840.58
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5ccccn5)[c-]c4N23)c2nccnc21.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(C)c6ccccc65)[c-]c4N23)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(c6ccccc6)c6ccccc65)[c-]c4N23)n1.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3[CH-]N(c4ccccc4)c4ccccc43)[c-]c21
InChIInChI=1S/C50H32BN5.C42H29BN5.C37H27BN5.C35H22BN6.4Pd/c1-3-15-35(16-4-1)52-33-54(47-25-13-11-23-45(47)52)37-27-29-41-39-19-7-9-21-43(39)51-44-22-10-8-20-40(44)42-30-28-38(32-50(42)56(51)49(41)31-37)55-34-53(36-17-5-2-6-18-36)46-24-12-14-26-48(46)55;1-28-24-29(2)48(44-28)32-21-23-36-34-15-7-9-17-38(34)43-37-16-8-6-14-33(37)35-22-20-31(25-41(35)47(43)42(36)26-32)46-27-45(30-12-4-3-5-13-30)39-18-10-11-19-40(39)46;1-24-20-25(2)43(39-24)27-17-19-31-29-11-5-7-13-33(29)38-32-12-6-4-10-28(32)30-18-16-26(21-36(30)42(38)37(31)22-27)41-23-40(3)34-14-8-9-15-35(34)41;1-40-22-41(35-34(40)38-18-19-39-35)24-14-16-28-26-9-3-5-11-30(26)36-29-10-4-2-8-25(29)27-15-13-23(31-12-6-7-17-37-31)20-32(27)42(36)33(28)21-24;;;;/h1-30,33-34H;3-24,27H,1-2H3;4-20,23H,1-3H3;2-19,22H,1H3;;;;/q-4;3*-3;;;;
InChIKeyDLBLEVSXQGIBOW-UHFFFAOYSA-N
XLogP31.86
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002843.76
LogP ≤ 531.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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 162274924?
The IUPAC name of CID 162274924 (CID 162274924) is not available.
What is the SMILES notation for CID 162274924?
The canonical SMILES for CID 162274924 is CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5ccccn5)[c-]c4N23)c2nccnc21.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(C)c6ccccc65)[c-]c4N23)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5[CH-]N(c6ccccc6)c6ccccc65)[c-]c4N23)n1.[Pd].[Pd].[Pd].[Pd].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(N3[CH-]N(c4ccccc4)c4ccccc43)[c-]c21.
What is the InChIKey of CID 162274924?
The InChIKey is DLBLEVSXQGIBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32BN5.C42H29BN5.C37H27BN5.C35H22BN6.4Pd/c1-3-15-35(16-4-1)52-33-54(47-25-13-11-23-45(47)52)37-27-29-41-39-19-7-9-21-43(39)51-44-22-10-8-20-40(44)42-30-28-38(32-50(42)56(51)49(41)31-37)55-34-53(36-17-5-2-6-18-36)46-24-12-14-26-48(46)55;1-28-24-29(2)48(44-28)32-21-23-36-34-15-7-9-17-38(34)43-37-16-8-6-14-33(37)35-22-20-31(25-41(35)47(43)42(36)26-32)46-27-45(30-12-4-3-5-13-30)39-18-10-11-19-40(39)46;1-24-20-25(2)43(39-24)27-17-19-31-29-11-5-7-13-33(29)38-32-12-6-4-10-28(32)30-18-16-26(21-36(30)42(38)37(31)22-27)41-23-40(3)34-14-8-9-15-35(34)41;1-40-22-41(35-34(40)38-18-19-39-35)24-14-16-28-26-9-3-5-11-30(26)36-29-10-4-2-8-25(29)27-15-13-23(31-12-6-7-17-37-31)20-32(27)42(36)33(28)21-24;;;;/h1-30,33-34H;3-24,27H,1-2H3;4-20,23H,1-3H3;2-19,22H,1H3;;;;/q-4;3*-3;;;;.
What are the key properties of CID 162274924?
CID 162274924 has a molecular weight of 2843.76 g/mol, XLogP of 31.86, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162274924 is sourced from PubChem (CID 162274924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).