CID 174246166

C46H24B7NO — CID 174246166

IUPAC—
SMILES[B]c1c([B])c([B])c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc3)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C46H24B7NO/c47-39-37-38(41(49)43(51)42(39)50)46(45(53)44(52)40(37)48)54(31-19-14-27(15-20-31)25-6-2-1-3-7-25)32-21-16-28(17-22-32)26-10-12-29(13-11-26)30-18-23-36-34(24-30)33-8-4-5-9-35(33)55-36/h1-24H
InChIKeyXXWCCAXGOWFNSC-UHFFFAOYSA-N
MW682.39 g/mol
LogP4.77
Rot. Bonds6

About CID 174246166

CID 174246166 (PubChem CID 174246166) has the molecular formula C46H24B7NO and a molecular weight of 682.39 g/mol.

Molecular Properties

Compound NameCID 174246166
PubChem CID174246166
Molecular FormulaC46H24B7NO
Molecular Weight682.39 g/mol
Exact Mass683.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc3)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C46H24B7NO/c47-39-37-38(41(49)43(51)42(39)50)46(45(53)44(52)40(37)48)54(31-19-14-27(15-20-31)25-6-2-1-3-7-25)32-21-16-28(17-22-32)26-10-12-29(13-11-26)30-18-23-36-34(24-30)33-8-4-5-9-35(33)55-36/h1-24H
InChIKeyXXWCCAXGOWFNSC-UHFFFAOYSA-N
XLogP4.77
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.39
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 175620126
CID 175620126
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590
3-N,3-N-bis(4-dibenzofuran-2-ylphenyl)-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605075
3-dibenzofuran-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 121327922
N-(4-dibenzofuran-2-ylphenyl)-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 118405810
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
1-N,3-N,5-N-tris(4-dibenzofuran-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605062
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N,4-diphenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;4-phenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158000824
N-dibenzofuran-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 121325419
3-dibenzofuran-2-yl-N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 118428337
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(N-(4-dibenzofuran-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022088

Frequently Asked Questions

What is the IUPAC name of CID 174246166?
The IUPAC name of CID 174246166 (CID 174246166) is not available.
What is the SMILES notation for CID 174246166?
The canonical SMILES for CID 174246166 is [B]c1c([B])c([B])c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc3)c([B])c([B])c([B])c2c1[B].
What is the InChIKey of CID 174246166?
The InChIKey is XXWCCAXGOWFNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24B7NO/c47-39-37-38(41(49)43(51)42(39)50)46(45(53)44(52)40(37)48)54(31-19-14-27(15-20-31)25-6-2-1-3-7-25)32-21-16-28(17-22-32)26-10-12-29(13-11-26)30-18-23-36-34(24-30)33-8-4-5-9-35(33)55-36/h1-24H.
What are the key properties of CID 174246166?
CID 174246166 has a molecular weight of 682.39 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174246166 is sourced from PubChem (CID 174246166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).