CID 174034833

C50H22B8O — CID 174034833

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3c([B])c([B])c([B])c([B])c3c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)c2c1[B]
InChIInChI=1S/C50H22B8O/c51-43-39-37(27-12-7-11-25(18-27)32-20-26-10-3-4-13-29(26)30-14-5-6-15-31(30)32)40-42(46(54)50(58)48(56)44(40)52)38(41(39)45(53)49(57)47(43)55)28-16-17-35-33(21-28)34-19-23-8-1-2-9-24(23)22-36(34)59-35/h1-22H
InChIKeyXUTHOSLLVSEIDV-UHFFFAOYSA-N
MW725.22 g/mol
LogP4.70
Rot. Bonds3

About CID 174034833

CID 174034833 (PubChem CID 174034833) has the molecular formula C50H22B8O and a molecular weight of 725.22 g/mol.

Molecular Properties

Compound NameCID 174034833
PubChem CID174034833
Molecular FormulaC50H22B8O
Molecular Weight725.22 g/mol
Exact Mass726.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3c([B])c([B])c([B])c([B])c3c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)c2c1[B]
InChIInChI=1S/C50H22B8O/c51-43-39-37(27-12-7-11-25(18-27)32-20-26-10-3-4-13-29(26)30-14-5-6-15-31(30)32)40-42(46(54)50(58)48(56)44(40)52)38(41(39)45(53)49(57)47(43)55)28-16-17-35-33(21-28)34-19-23-8-1-2-9-24(23)22-36(34)59-35/h1-22H
InChIKeyXUTHOSLLVSEIDV-UHFFFAOYSA-N
XLogP4.70
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.22
LogP ≤ 54.70
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 174034888
CID 174034888
2-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;2-[10-(3-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 159104776
CID 174034839
CID 174034839
1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779542
7,19-bis(3-phenanthren-9-ylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 153303292
CID 174028643
CID 174028643
CID 174010366
CID 174010366
CID 174010361
CID 174010361
2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 90433458
2-(6-phenanthren-9-ylnaphthalen-2-yl)-8-phenyldibenzofuran
CID 58569217
2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 146652604
8-naphthalen-2-yl-2-[3-(7-phenanthren-9-ylnaphthalen-2-yl)phenyl]dibenzofuran-3-ol
CID 143904550

Frequently Asked Questions

What is the IUPAC name of CID 174034833?
The IUPAC name of CID 174034833 (CID 174034833) is not available.
What is the SMILES notation for CID 174034833?
The canonical SMILES for CID 174034833 is [B]c1c([B])c([B])c2c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3c([B])c([B])c([B])c([B])c3c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)c2c1[B].
What is the InChIKey of CID 174034833?
The InChIKey is XUTHOSLLVSEIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H22B8O/c51-43-39-37(27-12-7-11-25(18-27)32-20-26-10-3-4-13-29(26)30-14-5-6-15-31(30)32)40-42(46(54)50(58)48(56)44(40)52)38(41(39)45(53)49(57)47(43)55)28-16-17-35-33(21-28)34-19-23-8-1-2-9-24(23)22-36(34)59-35/h1-22H.
What are the key properties of CID 174034833?
CID 174034833 has a molecular weight of 725.22 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174034833 is sourced from PubChem (CID 174034833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).