CID 174097148

C42H20B6N2O5 — CID 174097148

IUPAC—
SMILES[B]c1c([B])c([B])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(O)c5oc6c(O)cc(O)c(O)c6c5c4[B])ccc32)c([B])c1[B]
InChIInChI=1S/C42H20B6N2O5/c43-33-27(15-29(52)41-31(33)32-40(54)28(51)16-30(53)42(32)55-41)49-23-7-3-1-5-19(23)21-13-17(9-11-25(21)49)18-10-12-26-22(14-18)20-6-2-4-8-24(20)50(26)39-37(47)35(45)34(44)36(46)38(39)48/h1-16,51-54H
InChIKeyGPXKZEFJTCYAPT-UHFFFAOYSA-N
MW697.50 g/mol
LogP3.03
Rot. Bonds3

About CID 174097148

CID 174097148 (PubChem CID 174097148) has the molecular formula C42H20B6N2O5 and a molecular weight of 697.50 g/mol.

Molecular Properties

Compound NameCID 174097148
PubChem CID174097148
Molecular FormulaC42H20B6N2O5
Molecular Weight697.50 g/mol
Exact Mass698.19
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(O)c5oc6c(O)cc(O)c(O)c6c5c4[B])ccc32)c([B])c1[B]
InChIInChI=1S/C42H20B6N2O5/c43-33-27(15-29(52)41-31(33)32-40(54)28(51)16-30(53)42(32)55-41)49-23-7-3-1-5-19(23)21-13-17(9-11-25(21)49)18-10-12-26-22(14-18)20-6-2-4-8-24(20)50(26)39-37(47)35(45)34(44)36(46)38(39)48/h1-16,51-54H
InChIKeyGPXKZEFJTCYAPT-UHFFFAOYSA-N
XLogP3.03
TPSA103.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.50
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze CID 174097148 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 169131814
CID 169131814
CID 177209663
CID 177209663
CID 174150973
CID 174150973
CID 174065932
CID 174065932
3-(6-carbazol-9-yldibenzofuran-2-yl)-9-dibenzofuran-4-ylcarbazole
CID 58058989
3-dibenzofuran-2-yl-9-(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)carbazole
CID 146647920
9-(10-phenylanthracen-9-yl)-3-[9-(10-phenylanthracen-9-yl)carbazol-3-yl]carbazole
CID 168729209
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
9-phenanthren-9-yl-2-(9-phenanthren-9-ylcarbazol-3-yl)carbazole
CID 134507293
CID 174072136
CID 174072136
3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-2-propan-2-ylphenol
CID 170138391
3-[3-(4-carbazol-9-yldibenzofuran-2-yl)phenyl]-9-phenylcarbazole;ethane
CID 144723930

Frequently Asked Questions

What is the IUPAC name of CID 174097148?
The IUPAC name of CID 174097148 (CID 174097148) is not available.
What is the SMILES notation for CID 174097148?
The canonical SMILES for CID 174097148 is [B]c1c([B])c([B])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(O)c5oc6c(O)cc(O)c(O)c6c5c4[B])ccc32)c([B])c1[B].
What is the InChIKey of CID 174097148?
The InChIKey is GPXKZEFJTCYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20B6N2O5/c43-33-27(15-29(52)41-31(33)32-40(54)28(51)16-30(53)42(32)55-41)49-23-7-3-1-5-19(23)21-13-17(9-11-25(21)49)18-10-12-26-22(14-18)20-6-2-4-8-24(20)50(26)39-37(47)35(45)34(44)36(46)38(39)48/h1-16,51-54H.
What are the key properties of CID 174097148?
CID 174097148 has a molecular weight of 697.50 g/mol, XLogP of 3.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174097148 is sourced from PubChem (CID 174097148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).