CID 174153621

C52H30BN2O2 — CID 174153621

IUPAC—
SMILES[B]1c2ccc(-c3ccccc3)cc2N(c2cccc3c2oc2ccccc23)c2c1c(-c1cccc3c1[nH]c1cc4ccccc4cc13)cc1oc3ccccc3c21
InChIInChI=1S/C52H30BN2O2/c1-2-12-30(13-3-1)33-24-25-41-44(28-33)55(43-21-11-20-37-34-16-6-8-22-45(34)57-52(37)43)51-48-38-17-7-9-23-46(38)56-47(48)29-40(49(51)53-41)36-19-10-18-35-39-26-31-14-4-5-15-32(31)27-42(39)54-50(35)36/h1-29,54H
InChIKeyYIEZHQYRAUQCSG-UHFFFAOYSA-N
MW725.64 g/mol
LogP13.05
Rot. Bonds3

About CID 174153621

CID 174153621 (PubChem CID 174153621) has the molecular formula C52H30BN2O2 and a molecular weight of 725.64 g/mol.

Molecular Properties

Compound NameCID 174153621
PubChem CID174153621
Molecular FormulaC52H30BN2O2
Molecular Weight725.64 g/mol
Exact Mass725.24
IUPAC Name—
SMILES[B]1c2ccc(-c3ccccc3)cc2N(c2cccc3c2oc2ccccc23)c2c1c(-c1cccc3c1[nH]c1cc4ccccc4cc13)cc1oc3ccccc3c21
InChIInChI=1S/C52H30BN2O2/c1-2-12-30(13-3-1)33-24-25-41-44(28-33)55(43-21-11-20-37-34-16-6-8-22-45(34)57-52(37)43)51-48-38-17-7-9-23-46(38)56-47(48)29-40(49(51)53-41)36-19-10-18-35-39-26-31-14-4-5-15-32(31)27-42(39)54-50(35)36/h1-29,54H
InChIKeyYIEZHQYRAUQCSG-UHFFFAOYSA-N
XLogP13.05
TPSA45.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.64
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174017705
CID 174017705
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CID 174133044
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CID 174018253
CID 174017549
CID 174017549
CID 174017629
CID 174017629
3-dibenzofuran-4-yl-6-(4-phenylphenyl)-9H-carbazole
CID 66800210
8-(3-dibenzofuran-4-ylphenyl)-7H-benzo[c]carbazole
CID 145419361
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932
2-(9-dibenzofuran-1-ylcarbazol-3-yl)-5-(2-phenylphenyl)benzo[b]carbazole
CID 167243453
4-[6-[4-[4-[4-chloro-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]naphtho[2,1-b][1]benzofuran-9-yl]-5H-benzo[b]carbazole
CID 142569780
1-[3-[8-[4-[4-(4-bromophenyl)-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-yl]phenyl]-6-dibenzofuran-4-yl-9H-carbazole
CID 142568680
4-(6-phenyldibenzothiophen-4-yl)-5H-benzo[b]carbazole
CID 142572200

Frequently Asked Questions

What is the IUPAC name of CID 174153621?
The IUPAC name of CID 174153621 (CID 174153621) is not available.
What is the SMILES notation for CID 174153621?
The canonical SMILES for CID 174153621 is [B]1c2ccc(-c3ccccc3)cc2N(c2cccc3c2oc2ccccc23)c2c1c(-c1cccc3c1[nH]c1cc4ccccc4cc13)cc1oc3ccccc3c21.
What is the InChIKey of CID 174153621?
The InChIKey is YIEZHQYRAUQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30BN2O2/c1-2-12-30(13-3-1)33-24-25-41-44(28-33)55(43-21-11-20-37-34-16-6-8-22-45(34)57-52(37)43)51-48-38-17-7-9-23-46(38)56-47(48)29-40(49(51)53-41)36-19-10-18-35-39-26-31-14-4-5-15-32(31)27-42(39)54-50(35)36/h1-29,54H.
What are the key properties of CID 174153621?
CID 174153621 has a molecular weight of 725.64 g/mol, XLogP of 13.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174153621 is sourced from PubChem (CID 174153621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).