CID 162293438

C133H89B4N19Pd4-6 — CID 162293438

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccn5C)[c-]c4N23)[CH-]1.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-c4ccccn4)[c-]c3N12.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(N4C=CN(c5ccccc5)[CH-]4)[c-]c3N12.[Pd+2].[Pd+2].[Pd].[Pd]
InChIInChI=1S/C37H25BN5.C33H21BN4.C32H23BN5.C31H20BN5.4Pd/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27;1-37-19-18-36-33(37)23-14-16-27-25-9-3-5-11-29(25)34-28-10-4-2-8-24(28)26-15-13-22(30-12-6-7-17-35-30)20-31(26)38(34)32(27)21-23;1-35-17-18-37(21-35)23-12-14-27-25-8-4-6-10-29(25)33-28-9-5-3-7-24(28)26-13-11-22(32-34-15-16-36(32)2)19-30(26)38(33)31(27)20-23;1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;;;;/h2-22,25H,1H3;2-19H,1H3;3-18,21H,1-2H3;2-18H,1H3;;;;/q-3;-2;-3;-2;;;2*+2
InChIKeyDIMMSHNEMSCRRY-UHFFFAOYSA-N
MW2422.24 g/mol
LogP21.87
Rot. Bonds9

About CID 162293438

CID 162293438 (PubChem CID 162293438) has the molecular formula C133H89B4N19Pd4-6 and a molecular weight of 2422.24 g/mol.

Molecular Properties

Compound NameCID 162293438
PubChem CID162293438
Molecular FormulaC133H89B4N19Pd4-6
Molecular Weight2422.24 g/mol
Exact Mass2419.41
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccn5C)[c-]c4N23)[CH-]1.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-c4ccccn4)[c-]c3N12.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(N4C=CN(c5ccccc5)[CH-]4)[c-]c3N12.[Pd+2].[Pd+2].[Pd].[Pd]
InChIInChI=1S/C37H25BN5.C33H21BN4.C32H23BN5.C31H20BN5.4Pd/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27;1-37-19-18-36-33(37)23-14-16-27-25-9-3-5-11-29(25)34-28-10-4-2-8-24(28)26-15-13-22(30-12-6-7-17-35-30)20-31(26)38(34)32(27)21-23;1-35-17-18-37(21-35)23-12-14-27-25-8-4-6-10-29(25)33-28-9-5-3-7-24(28)26-13-11-22(32-34-15-16-36(32)2)19-30(26)38(33)31(27)20-23;1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;;;;/h2-22,25H,1H3;2-19H,1H3;3-18,21H,1-2H3;2-18H,1H3;;;;/q-3;-2;-3;-2;;;2*+2
InChIKeyDIMMSHNEMSCRRY-UHFFFAOYSA-N
XLogP21.87
TPSA127.91 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002422.24
LogP ≤ 521.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 162293438?
The IUPAC name of CID 162293438 (CID 162293438) is not available.
What is the SMILES notation for CID 162293438?
The canonical SMILES for CID 162293438 is CN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccn5C)[c-]c4N23)[CH-]1.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-c4ccccn4)[c-]c3N12.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(N4C=CN(c5ccccc5)[CH-]4)[c-]c3N12.[Pd+2].[Pd+2].[Pd].[Pd].
What is the InChIKey of CID 162293438?
The InChIKey is DIMMSHNEMSCRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BN5.C33H21BN4.C32H23BN5.C31H20BN5.4Pd/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27;1-37-19-18-36-33(37)23-14-16-27-25-9-3-5-11-29(25)34-28-10-4-2-8-24(28)26-15-13-22(30-12-6-7-17-35-30)20-31(26)38(34)32(27)21-23;1-35-17-18-37(21-35)23-12-14-27-25-8-4-6-10-29(25)33-28-9-5-3-7-24(28)26-13-11-22(32-34-15-16-36(32)2)19-30(26)38(33)31(27)20-23;1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;;;;/h2-22,25H,1H3;2-19H,1H3;3-18,21H,1-2H3;2-18H,1H3;;;;/q-3;-2;-3;-2;;;2*+2.
What are the key properties of CID 162293438?
CID 162293438 has a molecular weight of 2422.24 g/mol, XLogP of 21.87, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162293438 is sourced from PubChem (CID 162293438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).