CID 174027215

C42H13B13O — CID 174027215

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4cccc5oc6cc7ccccc7cc6c45)cc3)c3c([B])c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C42H13B13O/c43-30-25-22(15-10-8-14(9-11-15)18-6-3-7-20-23(18)19-12-16-4-1-2-5-17(16)13-21(19)56-20)26-28(33(46)39(52)37(50)31(26)44)24(27(25)32(45)38(51)36(30)49)29-34(47)40(53)42(55)41(54)35(29)48/h1-13H
InChIKeyYVWKXFMECMYDFG-UHFFFAOYSA-N
MW674.12 g/mol
LogP-3.63
Rot. Bonds3

About CID 174027215

CID 174027215 (PubChem CID 174027215) has the molecular formula C42H13B13O and a molecular weight of 674.12 g/mol.

Molecular Properties

Compound NameCID 174027215
PubChem CID174027215
Molecular FormulaC42H13B13O
Molecular Weight674.12 g/mol
Exact Mass676.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4cccc5oc6cc7ccccc7cc6c45)cc3)c3c([B])c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C42H13B13O/c43-30-25-22(15-10-8-14(9-11-15)18-6-3-7-20-23(18)19-12-16-4-1-2-5-17(16)13-21(19)56-20)26-28(33(46)39(52)37(50)31(26)44)24(27(25)32(45)38(51)36(30)49)29-34(47)40(53)42(55)41(54)35(29)48/h1-13H
InChIKeyYVWKXFMECMYDFG-UHFFFAOYSA-N
XLogP-3.63
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.12
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

CID 174010361
CID 174010361
CID 174142711
CID 174142711
CID 174034888
CID 174034888
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 164779496
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
CID 174034833
CID 174034833
CID 174028694
CID 174028694
CID 174140589
CID 174140589
1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779542
9-naphtho[2,3-b][1]benzofuran-1-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
CID 158025600
1-(1,2,3,4,5,6,7,8-octamethyl-10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687293
1-[10-(3,4-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155203981

Frequently Asked Questions

What is the IUPAC name of CID 174027215?
The IUPAC name of CID 174027215 (CID 174027215) is not available.
What is the SMILES notation for CID 174027215?
The canonical SMILES for CID 174027215 is [B]c1c([B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4cccc5oc6cc7ccccc7cc6c45)cc3)c3c([B])c([B])c([B])c([B])c23)c([B])c1[B].
What is the InChIKey of CID 174027215?
The InChIKey is YVWKXFMECMYDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H13B13O/c43-30-25-22(15-10-8-14(9-11-15)18-6-3-7-20-23(18)19-12-16-4-1-2-5-17(16)13-21(19)56-20)26-28(33(46)39(52)37(50)31(26)44)24(27(25)32(45)38(51)36(30)49)29-34(47)40(53)42(55)41(54)35(29)48/h1-13H.
What are the key properties of CID 174027215?
CID 174027215 has a molecular weight of 674.12 g/mol, XLogP of -3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174027215 is sourced from PubChem (CID 174027215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).