CID 153446651

C41H39BN5Pt-3 — CID 153446651

IUPAC—
SMILESCC1=NN(c2[c-]c(B(c3[c-]c(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.[Pt]
InChIInChI=1S/C41H39BN5.Pt/c1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33;/h7-15,17-24,27,33H,16H2,1-6H3;/q-3;/t33-;/m1./s1
InChIKeyPIDYDMSAHHPOCP-MGDILKBHSA-N
MW807.69 g/mol
LogP6.81
Rot. Bonds7

About CID 153446651

CID 153446651 (PubChem CID 153446651) has the molecular formula C41H39BN5Pt-3 and a molecular weight of 807.69 g/mol.

Molecular Properties

Compound NameCID 153446651
PubChem CID153446651
Molecular FormulaC41H39BN5Pt-3
Molecular Weight807.69 g/mol
Exact Mass807.30
IUPAC Name—
SMILESCC1=NN(c2[c-]c(B(c3[c-]c(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.[Pt]
InChIInChI=1S/C41H39BN5.Pt/c1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33;/h7-15,17-24,27,33H,16H2,1-6H3;/q-3;/t33-;/m1./s1
InChIKeyPIDYDMSAHHPOCP-MGDILKBHSA-N
XLogP6.81
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 153446651?
The IUPAC name of CID 153446651 (CID 153446651) is not available.
What is the SMILES notation for CID 153446651?
The canonical SMILES for CID 153446651 is CC1=NN(c2[c-]c(B(c3[c-]c(-c4nc([C@@H]5C=CC=CC5)c(C)n4C)ccc3)c3c(C)cc(C)cc3C)ccc2)[CH-]N1c1ccccc1.[Pt].
What is the InChIKey of CID 153446651?
The InChIKey is PIDYDMSAHHPOCP-MGDILKBHSA-N. The full InChI is InChI=1S/C41H39BN5.Pt/c1-28-23-29(2)39(30(3)24-28)42(36-19-14-22-38(26-36)47-27-46(32(5)44-47)37-20-11-8-12-21-37)35-18-13-17-34(25-35)41-43-40(31(4)45(41)6)33-15-9-7-10-16-33;/h7-15,17-24,27,33H,16H2,1-6H3;/q-3;/t33-;/m1./s1.
What are the key properties of CID 153446651?
CID 153446651 has a molecular weight of 807.69 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153446651 is sourced from PubChem (CID 153446651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).