CID 174135430

C48H22B9NO — CID 174135430

IUPAC—
SMILES[B]c1c([B])c([B])c(N(c2cccc(-c3cccc4oc5c6ccccc6ccc5c34)c2)c2c([B])c([B])c(-c3cc4ccccc4c4ccccc34)c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C48H22B9NO/c49-37-36(33-22-25-10-2-3-13-27(25)30-15-5-6-16-31(30)33)38(50)43(55)46(42(37)54)58(47-44(56)40(52)39(51)41(53)45(47)57)26-12-7-11-24(21-26)28-17-8-18-34-35(28)32-20-19-23-9-1-4-14-29(23)48(32)59-34/h1-22H
InChIKeyXHLNDNLYBHHITB-UHFFFAOYSA-N
MW726.02 g/mol
LogP2.99
Rot. Bonds5

About CID 174135430

CID 174135430 (PubChem CID 174135430) has the molecular formula C48H22B9NO and a molecular weight of 726.02 g/mol.

Molecular Properties

Compound NameCID 174135430
PubChem CID174135430
Molecular FormulaC48H22B9NO
Molecular Weight726.02 g/mol
Exact Mass727.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(N(c2cccc(-c3cccc4oc5c6ccccc6ccc5c34)c2)c2c([B])c([B])c(-c3cc4ccccc4c4ccccc34)c([B])c2[B])c([B])c1[B]
InChIInChI=1S/C48H22B9NO/c49-37-36(33-22-25-10-2-3-13-27(25)30-15-5-6-16-31(30)33)38(50)43(55)46(42(37)54)58(47-44(56)40(52)39(51)41(53)45(47)57)26-12-7-11-24(21-26)28-17-8-18-34-35(28)32-20-19-23-9-1-4-14-29(23)48(32)59-34/h1-22H
InChIKeyXHLNDNLYBHHITB-UHFFFAOYSA-N
XLogP2.99
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.02
LogP ≤ 52.99
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

CID 174135555
CID 174135555
CID 174135569
CID 174135569
CID 174135522
CID 174135522
N-[4-(3,5-diphenylphenyl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 167331271
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenylphenyl)phenanthren-1-amine
CID 166939869
3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166939687
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-4-amine
CID 167330132
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 167330620
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-1-amine
CID 167330924
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 166939006
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 170272481
2-naphthalen-1-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-1-ylphenyl)aniline
CID 167330222

Frequently Asked Questions

What is the IUPAC name of CID 174135430?
The IUPAC name of CID 174135430 (CID 174135430) is not available.
What is the SMILES notation for CID 174135430?
The canonical SMILES for CID 174135430 is [B]c1c([B])c([B])c(N(c2cccc(-c3cccc4oc5c6ccccc6ccc5c34)c2)c2c([B])c([B])c(-c3cc4ccccc4c4ccccc34)c([B])c2[B])c([B])c1[B].
What is the InChIKey of CID 174135430?
The InChIKey is XHLNDNLYBHHITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22B9NO/c49-37-36(33-22-25-10-2-3-13-27(25)30-15-5-6-16-31(30)33)38(50)43(55)46(42(37)54)58(47-44(56)40(52)39(51)41(53)45(47)57)26-12-7-11-24(21-26)28-17-8-18-34-35(28)32-20-19-23-9-1-4-14-29(23)48(32)59-34/h1-22H.
What are the key properties of CID 174135430?
CID 174135430 has a molecular weight of 726.02 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174135430 is sourced from PubChem (CID 174135430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).