CID 174029215

C46H13B15O — CID 174029215

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4ccccc4-c4cccc5oc6c7ccccc7ccc6c45)c4c([B])c([B])c([B])c([B])c34)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C46H13B15O/c47-31-24-22(18-9-4-3-8-16(18)17-10-5-11-20-21(17)19-13-12-14-6-1-2-7-15(14)46(19)62-20)25-27(35(51)43(59)41(57)32(25)48)23(26(24)34(50)42(58)40(31)56)28-29-30(37(53)39(55)33(28)49)38(54)45(61)44(60)36(29)52/h1-13H
InChIKeyLYIDXJPWZYFFMJ-UHFFFAOYSA-N
MW743.79 g/mol
LogP-4.89
Rot. Bonds3

About CID 174029215

CID 174029215 (PubChem CID 174029215) has the molecular formula C46H13B15O and a molecular weight of 743.79 g/mol.

Molecular Properties

Compound NameCID 174029215
PubChem CID174029215
Molecular FormulaC46H13B15O
Molecular Weight743.79 g/mol
Exact Mass746.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4ccccc4-c4cccc5oc6c7ccccc7ccc6c45)c4c([B])c([B])c([B])c([B])c34)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C46H13B15O/c47-31-24-22(18-9-4-3-8-16(18)17-10-5-11-20-21(17)19-13-12-14-6-1-2-7-15(14)46(19)62-20)25-27(35(51)43(59)41(57)32(25)48)23(26(24)34(50)42(58)40(31)56)28-29-30(37(53)39(55)33(28)49)38(54)45(61)44(60)36(29)52/h1-13H
InChIKeyLYIDXJPWZYFFMJ-UHFFFAOYSA-N
XLogP-4.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.79
LogP ≤ 5-4.89
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

7-(2-methylphenyl)naphtho[1,2-b][1]benzofuran
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7-phenylnaphtho[1,2-b][1]benzofuran
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9-naphthalen-1-yl-10-(1-naphtho[1,2-b][1]benzofuran-7-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163801049
7-[10-[4-(2-naphthalen-1-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 174272834
CID 174028986
CID 174028986
7-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 170420873
CID 174135430
CID 174135430
7-(4-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 167528692
7-(4-phenylbenzo[a]anthracen-7-yl)naphtho[1,2-b][1]benzofuran
CID 177072224
CID 174135569
CID 174135569
CID 174135555
CID 174135555
7-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphtho[1,2-b][1]benzofuran
CID 138664816

Frequently Asked Questions

What is the IUPAC name of CID 174029215?
The IUPAC name of CID 174029215 (CID 174029215) is not available.
What is the SMILES notation for CID 174029215?
The canonical SMILES for CID 174029215 is [B]c1c([B])c([B])c2c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4ccccc4-c4cccc5oc6c7ccccc7ccc6c45)c4c([B])c([B])c([B])c([B])c34)c([B])c([B])c([B])c2c1[B].
What is the InChIKey of CID 174029215?
The InChIKey is LYIDXJPWZYFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H13B15O/c47-31-24-22(18-9-4-3-8-16(18)17-10-5-11-20-21(17)19-13-12-14-6-1-2-7-15(14)46(19)62-20)25-27(35(51)43(59)41(57)32(25)48)23(26(24)34(50)42(58)40(31)56)28-29-30(37(53)39(55)33(28)49)38(54)45(61)44(60)36(29)52/h1-13H.
What are the key properties of CID 174029215?
CID 174029215 has a molecular weight of 743.79 g/mol, XLogP of -4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174029215 is sourced from PubChem (CID 174029215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).