CID 174073056

C39H20B4N4O — CID 174073056

IUPAC—
SMILES[B]c1cc([B])c2c(c1)c1cc([B])cc([B])c1n2-c1cccc2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c12
InChIInChI=1S/C39H20B4N4O/c40-23-17-27-28-18-24(41)20-30(43)35(28)47(34(27)29(42)19-23)31-15-8-16-32-33(31)25-13-7-14-26(36(25)48-32)39-45-37(21-9-3-1-4-10-21)44-38(46-39)22-11-5-2-6-12-22/h1-20H
InChIKeySEFQLSBIRFDQEB-UHFFFAOYSA-N
MW603.86 g/mol
LogP5.04
Rot. Bonds4

About CID 174073056

CID 174073056 (PubChem CID 174073056) has the molecular formula C39H20B4N4O and a molecular weight of 603.86 g/mol.

Molecular Properties

Compound NameCID 174073056
PubChem CID174073056
Molecular FormulaC39H20B4N4O
Molecular Weight603.86 g/mol
Exact Mass604.20
IUPAC Name—
SMILES[B]c1cc([B])c2c(c1)c1cc([B])cc([B])c1n2-c1cccc2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c12
InChIInChI=1S/C39H20B4N4O/c40-23-17-27-28-18-24(41)20-30(43)35(28)47(34(27)29(42)19-23)31-15-8-16-32-33(31)25-13-7-14-26(36(25)48-32)39-45-37(21-9-3-1-4-10-21)44-38(46-39)22-11-5-2-6-12-22/h1-20H
InChIKeySEFQLSBIRFDQEB-UHFFFAOYSA-N
XLogP5.04
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.86
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520
CID 174071450
CID 174071450
9-[6-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 168769775
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 146491297
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzofuran-1-yl]carbazole
CID 169011472
9-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 168770543
CID 174072424
CID 174072424
9-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]carbazole
CID 176773398
9-(9-phenyldibenzofuran-4-yl)-1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080349
2,4-diphenyl-6-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159237047
5-[6-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 163680086
CID 174073673
CID 174073673

Frequently Asked Questions

What is the IUPAC name of CID 174073056?
The IUPAC name of CID 174073056 (CID 174073056) is not available.
What is the SMILES notation for CID 174073056?
The canonical SMILES for CID 174073056 is [B]c1cc([B])c2c(c1)c1cc([B])cc([B])c1n2-c1cccc2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c12.
What is the InChIKey of CID 174073056?
The InChIKey is SEFQLSBIRFDQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20B4N4O/c40-23-17-27-28-18-24(41)20-30(43)35(28)47(34(27)29(42)19-23)31-15-8-16-32-33(31)25-13-7-14-26(36(25)48-32)39-45-37(21-9-3-1-4-10-21)44-38(46-39)22-11-5-2-6-12-22/h1-20H.
What are the key properties of CID 174073056?
CID 174073056 has a molecular weight of 603.86 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073056 is sourced from PubChem (CID 174073056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).