CID 174072563

C39H14B10N4O — CID 174072563

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc3oc4c(-c5nc(-c6c([B])c([B])c([B])c([B])c6[B])nc(-n6c7ccccc7c7ccccc76)n5)cccc4c3c2)c([B])c1[B]
InChIInChI=1S/C39H14B10N4O/c40-26-24(27(41)31(45)34(48)30(26)44)15-12-13-23-20(14-15)18-8-5-9-19(36(18)54-23)37-50-38(25-28(42)32(46)35(49)33(47)29(25)43)52-39(51-37)53-21-10-3-1-6-16(21)17-7-2-4-11-22(17)53/h1-14H
InChIKeyQRBIFWUJWPXZTC-UHFFFAOYSA-N
MW662.69 g/mol
LogP-2.19
Rot. Bonds4

About CID 174072563

CID 174072563 (PubChem CID 174072563) has the molecular formula C39H14B10N4O and a molecular weight of 662.69 g/mol.

Molecular Properties

Compound NameCID 174072563
PubChem CID174072563
Molecular FormulaC39H14B10N4O
Molecular Weight662.69 g/mol
Exact Mass664.21
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc3oc4c(-c5nc(-c6c([B])c([B])c([B])c([B])c6[B])nc(-n6c7ccccc7c7ccccc76)n5)cccc4c3c2)c([B])c1[B]
InChIInChI=1S/C39H14B10N4O/c40-26-24(27(41)31(45)34(48)30(26)44)15-12-13-23-20(14-15)18-8-5-9-19(36(18)54-23)37-50-38(25-28(42)32(46)35(49)33(47)29(25)43)52-39(51-37)53-21-10-3-1-6-16(21)17-7-2-4-11-22(17)53/h1-14H
InChIKeyQRBIFWUJWPXZTC-UHFFFAOYSA-N
XLogP-2.19
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.69
LogP ≤ 5-2.19
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

3-dibenzofuran-2-yl-9-[4,6-di(dibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole
CID 121449444
9-[4-(8-carbazol-9-yldibenzofuran-4-yl)-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl]carbazole
CID 170369945
CID 174072136
CID 174072136
CID 174073588
CID 174073588
9-[4-phenyl-6-[4-[3-(6-phenyldibenzofuran-2-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 155445919
CID 174103354
CID 174103354
CID 174072424
CID 174072424
CID 162733250
CID 162733250
9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole
CID 164821743
9-[4-(9-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155357986
9-[4-(6-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;9-[4-phenyl-6-(6-phenyldibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazole;9-[4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 164978383
CID 174101121
CID 174101121

Frequently Asked Questions

What is the IUPAC name of CID 174072563?
The IUPAC name of CID 174072563 (CID 174072563) is not available.
What is the SMILES notation for CID 174072563?
The canonical SMILES for CID 174072563 is [B]c1c([B])c([B])c(-c2ccc3oc4c(-c5nc(-c6c([B])c([B])c([B])c([B])c6[B])nc(-n6c7ccccc7c7ccccc76)n5)cccc4c3c2)c([B])c1[B].
What is the InChIKey of CID 174072563?
The InChIKey is QRBIFWUJWPXZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H14B10N4O/c40-26-24(27(41)31(45)34(48)30(26)44)15-12-13-23-20(14-15)18-8-5-9-19(36(18)54-23)37-50-38(25-28(42)32(46)35(49)33(47)29(25)43)52-39(51-37)53-21-10-3-1-6-16(21)17-7-2-4-11-22(17)53/h1-14H.
What are the key properties of CID 174072563?
CID 174072563 has a molecular weight of 662.69 g/mol, XLogP of -2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072563 is sourced from PubChem (CID 174072563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).