CID 174062519

C42H32B2N2O — CID 174062519

IUPAC—
SMILES[B]C(C)(C)c1cccc(C([B])(C)C)c1-c1ccnc(-c2cccc3c2oc2cc(-c4ccc(-c5ccccc5)cc4)c(C#N)cc23)c1
InChIInChI=1S/C42H32B2N2O/c1-41(2,43)35-14-9-15-36(42(3,4)44)39(35)29-20-21-46-37(23-29)32-13-8-12-31-34-22-30(25-45)33(24-38(34)47-40(31)32)28-18-16-27(17-19-28)26-10-6-5-7-11-26/h5-24H,1-4H3
InChIKeyVLCWHKPMTFEWHL-UHFFFAOYSA-N
MW602.36 g/mol
LogP10.33
Rot. Bonds6

About CID 174062519

CID 174062519 (PubChem CID 174062519) has the molecular formula C42H32B2N2O and a molecular weight of 602.36 g/mol.

Molecular Properties

Compound NameCID 174062519
PubChem CID174062519
Molecular FormulaC42H32B2N2O
Molecular Weight602.36 g/mol
Exact Mass602.27
IUPAC Name—
SMILES[B]C(C)(C)c1cccc(C([B])(C)C)c1-c1ccnc(-c2cccc3c2oc2cc(-c4ccc(-c5ccccc5)cc4)c(C#N)cc23)c1
InChIInChI=1S/C42H32B2N2O/c1-41(2,43)35-14-9-15-36(42(3,4)44)39(35)29-20-21-46-37(23-29)32-13-8-12-31-34-22-30(25-45)33(24-38(34)47-40(31)32)28-18-16-27(17-19-28)26-10-6-5-7-11-26/h5-24H,1-4H3
InChIKeyVLCWHKPMTFEWHL-UHFFFAOYSA-N
XLogP10.33
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.36
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-tert-butylphenyl)dibenzofuran-4-yl]-4-phenylpyridine
CID 166574499
2-(6-methyldibenzofuran-4-yl)-4-phenylpyridine
CID 140775821
4-dibenzofuran-3-yl-5-dibenzofuran-4-yl-2-phenylbenzonitrile
CID 146354609
2-dibenzofuran-4-yl-4-(4-methylphenyl)pyridine
CID 140775845
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728745
4-(4-tert-butylphenyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)pyridine
CID 166043906
4-[4-[6-(4-tert-butyl-2-pyridinyl)dibenzofuran-4-yl]phenyl]benzonitrile
CID 170546327
4-tert-butyl-2-(6-phenyldibenzofuran-4-yl)pyridine
CID 166573800
3-(2-phenylpropan-2-yl)-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-c]pyridine
CID 162708057
3-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-3-yl]benzonitrile
CID 170546352
6-[4-(2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-4-carbonitrile
CID 170251829

Frequently Asked Questions

What is the IUPAC name of CID 174062519?
The IUPAC name of CID 174062519 (CID 174062519) is not available.
What is the SMILES notation for CID 174062519?
The canonical SMILES for CID 174062519 is [B]C(C)(C)c1cccc(C([B])(C)C)c1-c1ccnc(-c2cccc3c2oc2cc(-c4ccc(-c5ccccc5)cc4)c(C#N)cc23)c1.
What is the InChIKey of CID 174062519?
The InChIKey is VLCWHKPMTFEWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32B2N2O/c1-41(2,43)35-14-9-15-36(42(3,4)44)39(35)29-20-21-46-37(23-29)32-13-8-12-31-34-22-30(25-45)33(24-38(34)47-40(31)32)28-18-16-27(17-19-28)26-10-6-5-7-11-26/h5-24H,1-4H3.
What are the key properties of CID 174062519?
CID 174062519 has a molecular weight of 602.36 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062519 is sourced from PubChem (CID 174062519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).