CID 174120716

C45H23B5N2O — CID 174120716

IUPAC—
SMILES[B]c1c([B])c([B])c(-n2c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)nc3ccccc32)c([B])c1[B]
InChIInChI=1S/C45H23B5N2O/c46-39-40(47)42(49)44(43(50)41(39)48)52-34-16-8-7-15-33(34)51-45(52)38-29-14-5-4-13-28(29)37(32-22-25(18-20-30(32)38)24-10-2-1-3-11-24)26-19-21-36-31(23-26)27-12-6-9-17-35(27)53-36/h1-23H
InChIKeyMPUVCWRBTYDQJO-UHFFFAOYSA-N
MW661.75 g/mol
LogP6.20
Rot. Bonds4

About CID 174120716

CID 174120716 (PubChem CID 174120716) has the molecular formula C45H23B5N2O and a molecular weight of 661.75 g/mol.

Molecular Properties

Compound NameCID 174120716
PubChem CID174120716
Molecular FormulaC45H23B5N2O
Molecular Weight661.75 g/mol
Exact Mass662.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-n2c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)nc3ccccc32)c([B])c1[B]
InChIInChI=1S/C45H23B5N2O/c46-39-40(47)42(49)44(43(50)41(39)48)52-34-16-8-7-15-33(34)51-45(52)38-29-14-5-4-13-28(29)37(32-22-25(18-20-30(32)38)24-10-2-1-3-11-24)26-19-21-36-31(23-26)27-12-6-9-17-35(27)53-36/h1-23H
InChIKeyMPUVCWRBTYDQJO-UHFFFAOYSA-N
XLogP6.20
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 56.20
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-[4-[9,10-bis(naphtho[2,3-b][1]benzofuran-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 118503477
1-(10-dibenzofuran-2-ylanthracen-9-yl)-2-methylbenzimidazole
CID 170236795
2-dibenzofuran-2-yl-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156656991
CID 174120506
CID 174120506
1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169072063
9-(4-dibenzofuran-2-ylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 118149535
CID 174117789
CID 174117789
2-[3-(9,10-diphenylanthracen-2-yl)-5-(3-phenylphenyl)phenyl]dibenzofuran
CID 58261864
2-(7-phenyldibenzofuran-2-yl)-1-(3-phenylphenyl)benzimidazole
CID 157379685
CID 174120328
CID 174120328
1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071084
2-[2,6,10-tri(dibenzofuran-2-yl)anthracen-9-yl]dibenzofuran
CID 143933892

Frequently Asked Questions

What is the IUPAC name of CID 174120716?
The IUPAC name of CID 174120716 (CID 174120716) is not available.
What is the SMILES notation for CID 174120716?
The canonical SMILES for CID 174120716 is [B]c1c([B])c([B])c(-n2c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)nc3ccccc32)c([B])c1[B].
What is the InChIKey of CID 174120716?
The InChIKey is MPUVCWRBTYDQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B5N2O/c46-39-40(47)42(49)44(43(50)41(39)48)52-34-16-8-7-15-33(34)51-45(52)38-29-14-5-4-13-28(29)37(32-22-25(18-20-30(32)38)24-10-2-1-3-11-24)26-19-21-36-31(23-26)27-12-6-9-17-35(27)53-36/h1-23H.
What are the key properties of CID 174120716?
CID 174120716 has a molecular weight of 661.75 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120716 is sourced from PubChem (CID 174120716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).