CID 153495292

C36H24BN3Pd — CID 153495292

IUPAC—
SMILESCc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5cc(C)ccn5)[c-]c4N23)c1.[Pd+2]
InChIInChI=1S/C36H24BN3.Pd/c1-23-15-17-38-33(19-23)25-11-13-29-27-7-3-5-9-31(27)37-32-10-6-4-8-28(32)30-14-12-26(34-20-24(2)16-18-39-34)22-36(30)40(37)35(29)21-25;/h3-20H,1-2H3;/q-2;+2
InChIKeySAIJWPKAMFQPLO-UHFFFAOYSA-N
MW615.84 g/mol
LogP6.93
Rot. Bonds2

About CID 153495292

CID 153495292 (PubChem CID 153495292) has the molecular formula C36H24BN3Pd and a molecular weight of 615.84 g/mol.

Molecular Properties

Compound NameCID 153495292
PubChem CID153495292
Molecular FormulaC36H24BN3Pd
Molecular Weight615.84 g/mol
Exact Mass615.11
IUPAC Name—
SMILESCc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5cc(C)ccn5)[c-]c4N23)c1.[Pd+2]
InChIInChI=1S/C36H24BN3.Pd/c1-23-15-17-38-33(19-23)25-11-13-29-27-7-3-5-9-31(27)37-32-10-6-4-8-28(32)30-14-12-26(34-20-24(2)16-18-39-34)22-36(30)40(37)35(29)21-25;/h3-20H,1-2H3;/q-2;+2
InChIKeySAIJWPKAMFQPLO-UHFFFAOYSA-N
XLogP6.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 153495573
CID 153495573
CID 153495586
CID 153495586
CID 153495443
CID 153495443
CID 162274924
CID 162274924
CID 162293438
CID 162293438
4-(3,5-dimethylpyrazol-1-yl)-24-(4-methyl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 153495311
CID 153495432
CID 153495432
2-(2-iodophenyl)-4-methylpyridine
CID 146532443
CID 163924477
CID 163924477
CID 162273396
CID 162273396
5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane
CID 144588184
CID 153495473
CID 153495473

Frequently Asked Questions

What is the IUPAC name of CID 153495292?
The IUPAC name of CID 153495292 (CID 153495292) is not available.
What is the SMILES notation for CID 153495292?
The canonical SMILES for CID 153495292 is Cc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5cc(C)ccn5)[c-]c4N23)c1.[Pd+2].
What is the InChIKey of CID 153495292?
The InChIKey is SAIJWPKAMFQPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN3.Pd/c1-23-15-17-38-33(19-23)25-11-13-29-27-7-3-5-9-31(27)37-32-10-6-4-8-28(32)30-14-12-26(34-20-24(2)16-18-39-34)22-36(30)40(37)35(29)21-25;/h3-20H,1-2H3;/q-2;+2.
What are the key properties of CID 153495292?
CID 153495292 has a molecular weight of 615.84 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495292 is sourced from PubChem (CID 153495292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).