CID 174076533

C50H28B5NO — CID 174076533

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)c([B])c1[B]
InChIInChI=1S/C50H28B5NO/c51-45-44(46(52)48(54)49(55)47(45)53)32-17-22-36(23-18-32)56(37-24-25-39-34(27-37)14-13-31-9-4-5-10-38(31)39)35-20-15-29(16-21-35)33-19-26-43-42(28-33)41-12-6-11-40(50(41)57-43)30-7-2-1-3-8-30/h1-28H
InChIKeyDSPIOMKGZBWDHA-UHFFFAOYSA-N
MW712.84 g/mol
LogP8.33
Rot. Bonds6

About CID 174076533

CID 174076533 (PubChem CID 174076533) has the molecular formula C50H28B5NO and a molecular weight of 712.84 g/mol.

Molecular Properties

Compound NameCID 174076533
PubChem CID174076533
Molecular FormulaC50H28B5NO
Molecular Weight712.84 g/mol
Exact Mass713.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)c([B])c1[B]
InChIInChI=1S/C50H28B5NO/c51-45-44(46(52)48(54)49(55)47(45)53)32-17-22-36(23-18-32)56(37-24-25-39-34(27-37)14-13-31-9-4-5-10-38(31)39)35-20-15-29(16-21-35)33-19-26-43-42(28-33)41-12-6-11-40(50(41)57-43)30-7-2-1-3-8-30/h1-28H
InChIKeyDSPIOMKGZBWDHA-UHFFFAOYSA-N
XLogP8.33
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 137392444
CID 174074843
CID 174074843
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 168804958
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-2-amine
CID 168804810
N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;N-[4-[8-(3-phenylphenyl)dibenzofuran-2-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 158862131
4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168804844
N-(4-naphthalen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168805062
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 168804352
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-7-(6-phenyldibenzofuran-2-yl)phenanthren-2-amine
CID 168804799
N-[3-(6-phenyldibenzofuran-4-yl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168805044
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 137392933
N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-2-amine
CID 168805014

Frequently Asked Questions

What is the IUPAC name of CID 174076533?
The IUPAC name of CID 174076533 (CID 174076533) is not available.
What is the SMILES notation for CID 174076533?
The canonical SMILES for CID 174076533 is [B]c1c([B])c([B])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)c([B])c1[B].
What is the InChIKey of CID 174076533?
The InChIKey is DSPIOMKGZBWDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28B5NO/c51-45-44(46(52)48(54)49(55)47(45)53)32-17-22-36(23-18-32)56(37-24-25-39-34(27-37)14-13-31-9-4-5-10-38(31)39)35-20-15-29(16-21-35)33-19-26-43-42(28-33)41-12-6-11-40(50(41)57-43)30-7-2-1-3-8-30/h1-28H.
What are the key properties of CID 174076533?
CID 174076533 has a molecular weight of 712.84 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174076533 is sourced from PubChem (CID 174076533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).