2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate

C54H56N2O5-2 — CID 162462648

IUPAC2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate
SMILES[O-]C1C(c2ccc(N(CC3CCCCC3)CC3CCCCC3)cc2O)C([O-])C1c1c(O)cc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1O
InChIInChI=1S/C54H56N2O5/c57-47-31-40(55(34-36-17-5-1-6-18-36)35-37-19-7-2-8-20-37)29-30-44(47)50-53(60)52(54(50)61)51-48(58)32-41(33-49(51)59)56(45-27-15-13-25-42(45)38-21-9-3-10-22-38)46-28-16-14-26-43(46)39-23-11-4-12-24-39/h3-4,9-16,21-33,36-37,50,52-54,57-59H,1-2,5-8,17-20,34-35H2/q-2
InChIKeyVSMXXSBNBQRFAC-UHFFFAOYSA-N
MW813.05 g/mol
LogP10.91
Rot. Bonds12

About 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate

2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate (PubChem CID 162462648) has the molecular formula C54H56N2O5-2 and a molecular weight of 813.05 g/mol. Its IUPAC name is 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate
PubChem CID162462648
Molecular FormulaC54H56N2O5-2
Molecular Weight813.05 g/mol
Exact Mass812.42
IUPAC Name2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate
SMILES[O-]C1C(c2ccc(N(CC3CCCCC3)CC3CCCCC3)cc2O)C([O-])C1c1c(O)cc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1O
InChIInChI=1S/C54H56N2O5/c57-47-31-40(55(34-36-17-5-1-6-18-36)35-37-19-7-2-8-20-37)29-30-44(47)50-53(60)52(54(50)61)51-48(58)32-41(33-49(51)59)56(45-27-15-13-25-42(45)38-21-9-3-10-22-38)46-28-16-14-26-43(46)39-23-11-4-12-24-39/h3-4,9-16,21-33,36-37,50,52-54,57-59H,1-2,5-8,17-20,34-35H2/q-2
InChIKeyVSMXXSBNBQRFAC-UHFFFAOYSA-N
XLogP10.91
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol
CID 163561430
2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol
CID 159932598
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-phenyl-2-[2-(2-phenylphenyl)phenyl]aniline
CID 170304646
N-[4-[3,5-bis[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 87182000
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]aniline
CID 170304685
2-[4-[4-(1,1-dimethyl-3,3-dipropyl-2H-inden-4-yl)-N-[4-(3,3-dimethyl-1,1-dipropyl-2H-inden-4-yl)phenyl]anilino]-2-hydroxyphenyl]-4-[4-[4-(3,3-dimethyl-1,1-dipropyl-2H-inden-4-yl)-N-[4-(3,3-dimethyl-1,1-dipropyl-2H-inden-4-yl)phenyl]anilino]-2-hydroxyphenyl]cyclobutane-1,3-diolate
CID 163948876
5-tert-butyl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N,2-diphenylaniline
CID 170289420
2,4-diphenyl-N-(2-phenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254200
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
N-[2-(2-cyclohexylphenyl)phenyl]-N-[4-(2,6-diphenylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168771699
6-cyclohexyl-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 165082497
2',7'-bis(1-deuteriocyclopentyl)-N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 169286012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate?
The IUPAC name of 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate (CID 162462648) is 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate is [O-]C1C(c2ccc(N(CC3CCCCC3)CC3CCCCC3)cc2O)C([O-])C1c1c(O)cc(N(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1O.
What is the InChIKey of 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate?
The InChIKey is VSMXXSBNBQRFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2O5/c57-47-31-40(55(34-36-17-5-1-6-18-36)35-37-19-7-2-8-20-37)29-30-44(47)50-53(60)52(54(50)61)51-48(58)32-41(33-49(51)59)56(45-27-15-13-25-42(45)38-21-9-3-10-22-38)46-28-16-14-26-43(46)39-23-11-4-12-24-39/h3-4,9-16,21-33,36-37,50,52-54,57-59H,1-2,5-8,17-20,34-35H2/q-2.
What are the key properties of 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate?
2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate has a molecular weight of 813.05 g/mol, XLogP of 10.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(cyclohexylmethyl)amino]-2-hydroxyphenyl]-4-[2,6-dihydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 162462648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).