CID 163788526

C35H36BNO2+ — CID 163788526

IUPAC—
SMILESCC(C)C([OH2+])C(C)(C)O[B]c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C35H35BNO2/c1-25(2)34(38)35(3,4)39-36-29-21-17-26(18-22-29)27-19-23-31(24-20-27)37(30-13-6-5-7-14-30)33-16-10-12-28-11-8-9-15-32(28)33/h5-25,34,38H,1-4H3/p+1
InChIKeySARSRNURQGSVTR-UHFFFAOYSA-O
MW513.49 g/mol
LogP7.77
Rot. Bonds9

About CID 163788526

CID 163788526 (PubChem CID 163788526) has the molecular formula C35H36BNO2+ and a molecular weight of 513.49 g/mol.

Molecular Properties

Compound NameCID 163788526
PubChem CID163788526
Molecular FormulaC35H36BNO2+
Molecular Weight513.49 g/mol
Exact Mass513.28
IUPAC Name—
SMILESCC(C)C([OH2+])C(C)(C)O[B]c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C35H35BNO2/c1-25(2)34(38)35(3,4)39-36-29-21-17-26(18-22-29)27-19-23-31(24-20-27)37(30-13-6-5-7-14-30)33-16-10-12-28-11-8-9-15-32(28)33/h5-25,34,38H,1-4H3/p+1
InChIKeySARSRNURQGSVTR-UHFFFAOYSA-O
XLogP7.77
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 59650467
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59431752
N-[4-[4-[N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-[4-[4-(N-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 155471012
N,N-diphenyl-4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]aniline;N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]naphthalen-1-amine
CID 160952409
N-[4-[4-(N-[4-[4-[N-naphthalen-1-yl-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 58713806
N-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 161384258
N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 162077665
N-(4-phenylphenyl)-N-[4-[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]naphthalen-1-amine
CID 58729730
N-phenyl-N-[4-[4-(4-phenyl-N-[4-[4-[4-[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 134455282
N-[4-[4-[4-[N-(4-tert-butylphenyl)-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[4-[N-naphthalen-1-yl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159251897

Frequently Asked Questions

What is the IUPAC name of CID 163788526?
The IUPAC name of CID 163788526 (CID 163788526) is not available.
What is the SMILES notation for CID 163788526?
The canonical SMILES for CID 163788526 is CC(C)C([OH2+])C(C)(C)O[B]c1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of CID 163788526?
The InChIKey is SARSRNURQGSVTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35BNO2/c1-25(2)34(38)35(3,4)39-36-29-21-17-26(18-22-29)27-19-23-31(24-20-27)37(30-13-6-5-7-14-30)33-16-10-12-28-11-8-9-15-32(28)33/h5-25,34,38H,1-4H3/p+1.
What are the key properties of CID 163788526?
CID 163788526 has a molecular weight of 513.49 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163788526 is sourced from PubChem (CID 163788526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).