(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol

C50H54N2O4 — CID 163561430

IUPAC(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol
SMILESCC(C)CCN(CCC(C)C)c1ccc(C2C(O)C(c3ccc(N(c4ccccc4-c4ccccc4)c4ccccc4-c4ccccc4)cc3O)[C@H]2O)c(O)c1
InChIInChI=1S/C50H54N2O4/c1-33(2)27-29-51(30-28-34(3)4)37-23-25-41(45(53)31-37)47-49(55)48(50(47)56)42-26-24-38(32-46(42)54)52(43-21-13-11-19-39(43)35-15-7-5-8-16-35)44-22-14-12-20-40(44)36-17-9-6-10-18-36/h5-26,31-34,47-50,53-56H,27-30H2,1-4H3/t47?,48?,49-,50?/m0/s1
InChIKeyXYIMNWMTPCFNQM-XRMOSBKISA-N
MW746.99 g/mol
LogP11.40
Rot. Bonds14

About (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol

(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol (PubChem CID 163561430) has the molecular formula C50H54N2O4 and a molecular weight of 746.99 g/mol. Its IUPAC name is (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol
PubChem CID163561430
Molecular FormulaC50H54N2O4
Molecular Weight746.99 g/mol
Exact Mass746.41
IUPAC Name(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol
SMILESCC(C)CCN(CCC(C)C)c1ccc(C2C(O)C(c3ccc(N(c4ccccc4-c4ccccc4)c4ccccc4-c4ccccc4)cc3O)[C@H]2O)c(O)c1
InChIInChI=1S/C50H54N2O4/c1-33(2)27-29-51(30-28-34(3)4)37-23-25-41(45(53)31-37)47-49(55)48(50(47)56)42-26-24-38(32-46(42)54)52(43-21-13-11-19-39(43)35-15-7-5-8-16-35)44-22-14-12-20-40(44)36-17-9-6-10-18-36/h5-26,31-34,47-50,53-56H,27-30H2,1-4H3/t47?,48?,49-,50?/m0/s1
InChIKeyXYIMNWMTPCFNQM-XRMOSBKISA-N
XLogP11.40
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 511.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid
CID 67478466
2-phenyl-N,N-bis(3-phenylphenyl)aniline;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 157451830
N-[4-[3,5-bis[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 87182000
9,9-dimethyl-N,N-bis(2-phenylphenyl)fluoren-2-amine
CID 118245783
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-diol
CID 163948877
N,N-bis(2-phenylphenyl)heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaen-4-amine
CID 156664728
1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930056
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
2-phenyl-N-(2-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;3-phenyl-N-(3-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine
CID 159522014
4-[3,5-dimethyl-4-[N-(2-phenylphenyl)-4-(3-phenylphenyl)anilino]phenyl]-2,6-dimethyl-N-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121322868
3-methyl-4-[2-methyl-4-(3-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 121322768

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol?
The IUPAC name of (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) is (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol.
What is the SMILES notation for (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol?
The canonical SMILES for (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol is CC(C)CCN(CCC(C)C)c1ccc(C2C(O)C(c3ccc(N(c4ccccc4-c4ccccc4)c4ccccc4-c4ccccc4)cc3O)[C@H]2O)c(O)c1.
What is the InChIKey of (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol?
The InChIKey is XYIMNWMTPCFNQM-XRMOSBKISA-N. The full InChI is InChI=1S/C50H54N2O4/c1-33(2)27-29-51(30-28-34(3)4)37-23-25-41(45(53)31-37)47-49(55)48(50(47)56)42-26-24-38(32-46(42)54)52(43-21-13-11-19-39(43)35-15-7-5-8-16-35)44-22-14-12-20-40(44)36-17-9-6-10-18-36/h5-26,31-34,47-50,53-56H,27-30H2,1-4H3/t47?,48?,49-,50?/m0/s1.
What are the key properties of (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol?
(3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol has a molecular weight of 746.99 g/mol, XLogP of 11.40, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-[bis(3-methylbutyl)amino]-2-hydroxyphenyl]-4-[2-hydroxy-4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]cyclobutane-1,3-diol is sourced from PubChem (CID 163561430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).