CID 162274954

C147H106B4N20Pd4-10 — CID 162274954

IUPAC—
SMILESCc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-n4nc(C)cc4C)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(C)[CH-]4)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc32)n1.[Pd+2].[Pd].[Pd].[Pd].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1B1c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C42H28BN5.C38H27BN5.C34H26BN5.C33H25BN5.4Pd/c1-3-11-31(12-4-1)44-23-25-46(29-44)33-19-21-35-37-15-7-9-17-41(37)48-42-18-10-8-16-38(42)36-22-20-34(28-40(36)43(48)39(35)27-33)47-26-24-45(30-47)32-13-5-2-6-14-32;1-26-22-27(2)44(40-26)30-17-19-32-34-13-7-9-15-38(34)43-37-14-8-6-12-33(37)31-18-16-29(23-35(31)39(43)36(32)24-30)42-21-20-41(25-42)28-10-4-3-5-11-28;1-21-17-23(3)39(36-21)25-13-15-27-29-9-5-7-11-33(29)38-34-12-8-6-10-30(34)28-16-14-26(40-24(4)18-22(2)37-40)20-32(28)35(38)31(27)19-25;1-22-18-23(2)39(35-22)25-13-15-27-29-9-5-7-11-33(29)38-32-10-6-4-8-28(32)26-14-12-24(37-17-16-36(3)21-37)19-30(26)34(38)31(27)20-25;;;;/h1-26,29-30H;3-22,25H,1-2H3;5-18H,1-4H3;4-18,21H,1-3H3;;;;/q-4;-3;-2;-3;;;;+2
InChIKeyNYCRPPHQJZBFFE-UHFFFAOYSA-N
MW2621.53 g/mol
LogP26.06
Rot. Bonds11

About CID 162274954

CID 162274954 (PubChem CID 162274954) has the molecular formula C147H106B4N20Pd4-10 and a molecular weight of 2621.53 g/mol.

Molecular Properties

Compound NameCID 162274954
PubChem CID162274954
Molecular FormulaC147H106B4N20Pd4-10
Molecular Weight2621.53 g/mol
Exact Mass2618.55
IUPAC Name—
SMILESCc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-n4nc(C)cc4C)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(C)[CH-]4)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc32)n1.[Pd+2].[Pd].[Pd].[Pd].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1B1c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C42H28BN5.C38H27BN5.C34H26BN5.C33H25BN5.4Pd/c1-3-11-31(12-4-1)44-23-25-46(29-44)33-19-21-35-37-15-7-9-17-41(37)48-42-18-10-8-16-38(42)36-22-20-34(28-40(36)43(48)39(35)27-33)47-26-24-45(30-47)32-13-5-2-6-14-32;1-26-22-27(2)44(40-26)30-17-19-32-34-13-7-9-15-38(34)43-37-14-8-6-12-33(37)31-18-16-29(23-35(31)39(43)36(32)24-30)42-21-20-41(25-42)28-10-4-3-5-11-28;1-21-17-23(3)39(36-21)25-13-15-27-29-9-5-7-11-33(29)38-34-12-8-6-10-30(34)28-16-14-26(40-24(4)18-22(2)37-40)20-32(28)35(38)31(27)19-25;1-22-18-23(2)39(35-22)25-13-15-27-29-9-5-7-11-33(29)38-32-10-6-4-8-28(32)26-14-12-24(37-17-16-36(3)21-37)19-30(26)34(38)31(27)20-25;;;;/h1-26,29-30H;3-22,25H,1-2H3;5-18H,1-4H3;4-18,21H,1-3H3;;;;/q-4;-3;-2;-3;;;;+2
InChIKeyNYCRPPHQJZBFFE-UHFFFAOYSA-N
XLogP26.06
TPSA110.16 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.53
LogP ≤ 526.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 162274954?
The IUPAC name of CID 162274954 (CID 162274954) is not available.
What is the SMILES notation for CID 162274954?
The canonical SMILES for CID 162274954 is Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(-n4nc(C)cc4C)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(C)[CH-]4)ccc3-c3ccccc32)n1.Cc1cc(C)n(-c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc32)n1.[Pd+2].[Pd].[Pd].[Pd].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1B1c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of CID 162274954?
The InChIKey is NYCRPPHQJZBFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BN5.C38H27BN5.C34H26BN5.C33H25BN5.4Pd/c1-3-11-31(12-4-1)44-23-25-46(29-44)33-19-21-35-37-15-7-9-17-41(37)48-42-18-10-8-16-38(42)36-22-20-34(28-40(36)43(48)39(35)27-33)47-26-24-45(30-47)32-13-5-2-6-14-32;1-26-22-27(2)44(40-26)30-17-19-32-34-13-7-9-15-38(34)43-37-14-8-6-12-33(37)31-18-16-29(23-35(31)39(43)36(32)24-30)42-21-20-41(25-42)28-10-4-3-5-11-28;1-21-17-23(3)39(36-21)25-13-15-27-29-9-5-7-11-33(29)38-34-12-8-6-10-30(34)28-16-14-26(40-24(4)18-22(2)37-40)20-32(28)35(38)31(27)19-25;1-22-18-23(2)39(35-22)25-13-15-27-29-9-5-7-11-33(29)38-32-10-6-4-8-28(32)26-14-12-24(37-17-16-36(3)21-37)19-30(26)34(38)31(27)20-25;;;;/h1-26,29-30H;3-22,25H,1-2H3;5-18H,1-4H3;4-18,21H,1-3H3;;;;/q-4;-3;-2;-3;;;;+2.
What are the key properties of CID 162274954?
CID 162274954 has a molecular weight of 2621.53 g/mol, XLogP of 26.06, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162274954 is sourced from PubChem (CID 162274954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).