CID 174120328

C51H27B5N2O — CID 174120328

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(-c4ccccc4-c4nc5ccccc5n4-c4ccccc4)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B]
InChIInChI=1S/C51H27B5N2O/c52-46-42(47(53)49(55)50(56)48(46)54)28-25-26-33-37(27-28)44(36-20-12-24-41-45(36)35-19-8-11-23-40(35)59-41)31-16-5-4-15-30(31)43(33)32-17-6-7-18-34(32)51-57-38-21-9-10-22-39(38)58(51)29-13-2-1-3-14-29/h1-27H
InChIKeyKEUSYGYHFFVYHL-UHFFFAOYSA-N
MW737.85 g/mol
LogP7.87
Rot. Bonds5

About CID 174120328

CID 174120328 (PubChem CID 174120328) has the molecular formula C51H27B5N2O and a molecular weight of 737.85 g/mol.

Molecular Properties

Compound NameCID 174120328
PubChem CID174120328
Molecular FormulaC51H27B5N2O
Molecular Weight737.85 g/mol
Exact Mass738.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(-c4ccccc4-c4nc5ccccc5n4-c4ccccc4)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B]
InChIInChI=1S/C51H27B5N2O/c52-46-42(47(53)49(55)50(56)48(46)54)28-25-26-33-37(27-28)44(36-20-12-24-41-45(36)35-19-8-11-23-40(35)59-41)31-16-5-4-15-30(31)43(33)32-17-6-7-18-34(32)51-57-38-21-9-10-22-39(38)58(51)29-13-2-1-3-14-29/h1-27H
InChIKeyKEUSYGYHFFVYHL-UHFFFAOYSA-N
XLogP7.87
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.85
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070462
CID 174120240
CID 174120240
CID 174120001
CID 174120001
2-[2-(4-dibenzofuran-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzimidazole
CID 171812854
2-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)phenyl]-1-naphthalen-2-ylbenzimidazole
CID 170236636
2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071309
2,7-diphenyl-9-[9-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[9-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[9-[4-(2-phenylbenzimidazol-1-yl)phenyl]dibenzofuran-3-yl]carbazole
CID 158600423
1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,10-bis(2-phenylphenyl)anthracen-2-yl]phenyl]benzimidazole
CID 20771522
1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071265
CID 174120702
CID 174120702
1-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236505
2-phenyl-9-[9-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-3-yl]carbazole
CID 146337803

Frequently Asked Questions

What is the IUPAC name of CID 174120328?
The IUPAC name of CID 174120328 (CID 174120328) is not available.
What is the SMILES notation for CID 174120328?
The canonical SMILES for CID 174120328 is [B]c1c([B])c([B])c(-c2ccc3c(-c4ccccc4-c4nc5ccccc5n4-c4ccccc4)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B].
What is the InChIKey of CID 174120328?
The InChIKey is KEUSYGYHFFVYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27B5N2O/c52-46-42(47(53)49(55)50(56)48(46)54)28-25-26-33-37(27-28)44(36-20-12-24-41-45(36)35-19-8-11-23-40(35)59-41)31-16-5-4-15-30(31)43(33)32-17-6-7-18-34(32)51-57-38-21-9-10-22-39(38)58(51)29-13-2-1-3-14-29/h1-27H.
What are the key properties of CID 174120328?
CID 174120328 has a molecular weight of 737.85 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120328 is sourced from PubChem (CID 174120328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).