CID 174073672

C45H23B5N4O — CID 174073672

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc3c2c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccccc5)c34)n2)c([B])c1[B]
InChIInChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)28-18-10-22-32-34(28)27-16-7-8-21-31(27)54(32)45-52-43(25-14-5-2-6-15-25)51-44(53-45)30-20-9-19-29-35-26(24-12-3-1-4-13-24)17-11-23-33(35)55-42(29)30/h1-23H
InChIKeyMZKVXOSDKZZYFY-UHFFFAOYSA-N
MW689.77 g/mol
LogP5.51
Rot. Bonds5

About CID 174073672

CID 174073672 (PubChem CID 174073672) has the molecular formula C45H23B5N4O and a molecular weight of 689.77 g/mol.

Molecular Properties

Compound NameCID 174073672
PubChem CID174073672
Molecular FormulaC45H23B5N4O
Molecular Weight689.77 g/mol
Exact Mass690.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc3c2c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccccc5)c34)n2)c([B])c1[B]
InChIInChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)28-18-10-22-32-34(28)27-16-7-8-21-31(27)54(32)45-52-43(25-14-5-2-6-15-25)51-44(53-45)30-20-9-19-29-35-26(24-12-3-1-4-13-24)17-11-23-33(35)55-42(29)30/h1-23H
InChIKeyMZKVXOSDKZZYFY-UHFFFAOYSA-N
XLogP5.51
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 55.51
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

CID 174071450
CID 174071450
9-[4-(9-naphthalen-1-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166952374
9-[4-(9-dibenzofuran-2-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155357986
4-phenyl-9-[4-phenyl-6-(7-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole
CID 166952410
14-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176837448
9-[4-(9-naphthalen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 170106843
4-dibenzofuran-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 146491359
9-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole;9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 164984406
7-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 166915499
[3-[4-dibenzofuran-4-yl-6-(4-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 176837812
CID 174072424
CID 174072424
6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile
CID 164821811

Frequently Asked Questions

What is the IUPAC name of CID 174073672?
The IUPAC name of CID 174073672 (CID 174073672) is not available.
What is the SMILES notation for CID 174073672?
The canonical SMILES for CID 174073672 is [B]c1c([B])c([B])c(-c2cccc3c2c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5ccccc5)c34)n2)c([B])c1[B].
What is the InChIKey of CID 174073672?
The InChIKey is MZKVXOSDKZZYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)28-18-10-22-32-34(28)27-16-7-8-21-31(27)54(32)45-52-43(25-14-5-2-6-15-25)51-44(53-45)30-20-9-19-29-35-26(24-12-3-1-4-13-24)17-11-23-33(35)55-42(29)30/h1-23H.
What are the key properties of CID 174073672?
CID 174073672 has a molecular weight of 689.77 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073672 is sourced from PubChem (CID 174073672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).