2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol

C48H62N2O4 — CID 159932598

IUPAC2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1ccc(C2C(O)C(c3ccc(N(c4ccccc4C4CCCCC4)c4ccccc4C4CCCCC4)cc3O)C2O)c(O)c1
InChIInChI=1S/C48H62N2O4/c1-3-5-29-49(30-6-4-2)35-25-27-39(43(51)31-35)45-47(53)46(48(45)54)40-28-26-36(32-44(40)52)50(41-23-15-13-21-37(41)33-17-9-7-10-18-33)42-24-16-14-22-38(42)34-19-11-8-12-20-34/h13-16,21-28,31-34,45-48,51-54H,3-12,17-20,29-30H2,1-2H3
InChIKeyDLVQMBWDYXOXKF-UHFFFAOYSA-N
MW731.03 g/mol
LogP11.67
Rot. Bonds14

About 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol

2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol (PubChem CID 159932598) has the molecular formula C48H62N2O4 and a molecular weight of 731.03 g/mol. Its IUPAC name is 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol
PubChem CID159932598
Molecular FormulaC48H62N2O4
Molecular Weight731.03 g/mol
Exact Mass730.47
IUPAC Name2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1ccc(C2C(O)C(c3ccc(N(c4ccccc4C4CCCCC4)c4ccccc4C4CCCCC4)cc3O)C2O)c(O)c1
InChIInChI=1S/C48H62N2O4/c1-3-5-29-49(30-6-4-2)35-25-27-39(43(51)31-35)45-47(53)46(48(45)54)40-28-26-36(32-44(40)52)50(41-23-15-13-21-37(41)33-17-9-7-10-18-33)42-24-16-14-22-38(42)34-19-11-8-12-20-34/h13-16,21-28,31-34,45-48,51-54H,3-12,17-20,29-30H2,1-2H3
InChIKeyDLVQMBWDYXOXKF-UHFFFAOYSA-N
XLogP11.67
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 511.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-[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-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol
CID 153206577
2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid
CID 67478466
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
2-cyclododecylphenol
CID 22381643
1-N,3-N-dibutyl-1-N,3-N-dicyclohexylbenzene-1,3-diamine
CID 69065368
(2R)-2,4-bis[4-[4-[8-(4-butylphenyl)-1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl]-N-[4-[8-(4-butylphenyl)-1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl]phenyl]anilino]-2-hydroxyphenyl]-3-hydroxycyclobutan-1-olate
CID 163772736
3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
CID 143848119
2-(N-(4-cyclohexylphenyl)anilino)phenol
CID 22356901
N'-butyl-N-(cyclohexylmethyl)-N'-phenylethane-1,2-diamine
CID 64585447
N-(2-cyclohexylphenyl)-9,9-dimethyl-N-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]fluoren-2-amine
CID 170538778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol?
The IUPAC name of 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol (CID 159932598) is 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol is CCCCN(CCCC)c1ccc(C2C(O)C(c3ccc(N(c4ccccc4C4CCCCC4)c4ccccc4C4CCCCC4)cc3O)C2O)c(O)c1.
What is the InChIKey of 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol?
The InChIKey is DLVQMBWDYXOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N2O4/c1-3-5-29-49(30-6-4-2)35-25-27-39(43(51)31-35)45-47(53)46(48(45)54)40-28-26-36(32-44(40)52)50(41-23-15-13-21-37(41)33-17-9-7-10-18-33)42-24-16-14-22-38(42)34-19-11-8-12-20-34/h13-16,21-28,31-34,45-48,51-54H,3-12,17-20,29-30H2,1-2H3.
What are the key properties of 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol?
2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol has a molecular weight of 731.03 g/mol, XLogP of 11.67, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol is sourced from PubChem (CID 159932598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).