(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

C160H193N2O4- — CID 163772736

IUPAC(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
SMILESCCCCc1ccc(-c2c3c(c(-c4ccc(N(c5ccc(-c6c7c(c(-c8ccc(CCCC)cc8)c8c6C(C)(C)CC8(C)C)C(C)(C)CC7(C)C)cc5)c5ccc(C6C([O-])[C@@H](c7ccc(N(c8ccc(-c9c%10c(c(-c%11ccc(CCCC)cc%11)c%11c9C(C)(C)CC%11(C)C)C(C)(C)CC%10(C)C)cc8)c8ccc(-c9c%10c(c(-c%11ccc(CCCC)cc%11)c%11c9C(C)(C)CC%11(C)C)C(C)(C)CC%10(C)C)cc8)cc7O)C6O)c(O)c5)cc4)c4c2C(C)(C)CC4(C)C)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C160H193N2O4/c1-37-41-45-95-49-57-99(58-50-95)117-127-135(153(21,22)87-145(127,5)6)121(136-128(117)146(7,8)88-154(136,23)24)103-65-73-107(74-66-103)161(108-75-67-104(68-76-108)122-137-129(147(9,10)89-155(137,25)26)118(100-59-51-96(52-60-100)46-42-38-2)130-138(122)156(27,28)90-148(130,11)12)111-81-83-113(115(163)85-111)125-143(165)126(144(125)166)114-84-82-112(86-116(114)164)162(109-77-69-105(70-78-109)123-139-131(149(13,14)91-157(139,29)30)119(101-61-53-97(54-62-101)47-43-39-3)132-140(123)158(31,32)92-150(132,15)16)110-79-71-106(72-80-110)124-141-133(151(17,18)93-159(141,33)34)120(102-63-55-98(56-64-102)48-44-40-4)134-142(124)160(35,36)94-152(134,19)20/h49-86,125-126,143-144,163-165H,37-48,87-94H2,1-36H3/q-1/t125-,126?,143?,144?/m0/s1
InChIKeyMHVKFXZYJRGRIJ-GPHOWBTRSA-N
MW2208.31 g/mol
LogP42.39
Rot. Bonds28

About (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

(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 (PubChem CID 163772736) has the molecular formula C160H193N2O4- and a molecular weight of 2208.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163772736
Molecular FormulaC160H193N2O4-
Molecular Weight2208.31 g/mol
Exact Mass2206.50
IUPAC Name(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
SMILESCCCCc1ccc(-c2c3c(c(-c4ccc(N(c5ccc(-c6c7c(c(-c8ccc(CCCC)cc8)c8c6C(C)(C)CC8(C)C)C(C)(C)CC7(C)C)cc5)c5ccc(C6C([O-])[C@@H](c7ccc(N(c8ccc(-c9c%10c(c(-c%11ccc(CCCC)cc%11)c%11c9C(C)(C)CC%11(C)C)C(C)(C)CC%10(C)C)cc8)c8ccc(-c9c%10c(c(-c%11ccc(CCCC)cc%11)c%11c9C(C)(C)CC%11(C)C)C(C)(C)CC%10(C)C)cc8)cc7O)C6O)c(O)c5)cc4)c4c2C(C)(C)CC4(C)C)C(C)(C)CC3(C)C)cc1
InChIInChI=1S/C160H193N2O4/c1-37-41-45-95-49-57-99(58-50-95)117-127-135(153(21,22)87-145(127,5)6)121(136-128(117)146(7,8)88-154(136,23)24)103-65-73-107(74-66-103)161(108-75-67-104(68-76-108)122-137-129(147(9,10)89-155(137,25)26)118(100-59-51-96(52-60-100)46-42-38-2)130-138(122)156(27,28)90-148(130,11)12)111-81-83-113(115(163)85-111)125-143(165)126(144(125)166)114-84-82-112(86-116(114)164)162(109-77-69-105(70-78-109)123-139-131(149(13,14)91-157(139,29)30)119(101-61-53-97(54-62-101)47-43-39-3)132-140(123)158(31,32)92-150(132,15)16)110-79-71-106(72-80-110)124-141-133(151(17,18)93-159(141,33)34)120(102-63-55-98(56-64-102)48-44-40-4)134-142(124)160(35,36)94-152(134,19)20/h49-86,125-126,143-144,163-165H,37-48,87-94H2,1-36H3/q-1/t125-,126?,143?,144?/m0/s1
InChIKeyMHVKFXZYJRGRIJ-GPHOWBTRSA-N
XLogP42.39
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms166
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002208.31
LogP ≤ 542.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

2,4-bis[2,6-dihydroxy-4-[4-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)-N-[4-(1,1,7,7-tetrabutyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
CID 164756103
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
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
2,4-bis[1-hydroxy-6-[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)-N-[4-(3,3,5,5-tetramethyl-1,1,7,7-tetrapropyl-2,6-dihydro-s-indacen-4-yl)phenyl]anilino]naphthalen-2-yl]cyclobutane-1,3-diolate
CID 164756047
2,4-bis[2-(diethoxyphosphorylamino)-4-[4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)-N-[4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]anilino]phenyl]cyclobutane-1,3-diol
CID 164756149
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
2-[4-(2-cyclohexyl-N-(2-cyclohexylphenyl)anilino)-2-hydroxyphenyl]-4-[4-(dibutylamino)-2-hydroxyphenyl]cyclobutane-1,3-diol
CID 159932598
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
CID 138690422
[3-(4-butyl-N-(4-butylphenyl)anilino)-5-(hydroxymethyl)phenyl]methanol
CID 86064892

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCc1ccc(-c2c3c(c(-c4ccc(N(c5ccc(-c6c7c(c(-c8ccc(CCCC)cc8)c8c6C(C)(C)CC8(C)C)C(C)(C)CC7(C)C)cc5)c5ccc(C6C([O-])[C@@H](c7ccc(N(c8ccc(-c9c%10c(c(-c%11ccc(CCCC)cc%11)c%11c9C(C)(C)CC%11(C)C)C(C)(C)CC%10(C)C)cc8)c8ccc(-c9c%10c(c(-c%11ccc(CCCC)cc%11)c%11c9C(C)(C)CC%11(C)C)C(C)(C)CC%10(C)C)cc8)cc7O)C6O)c(O)c5)cc4)c4c2C(C)(C)CC4(C)C)C(C)(C)CC3(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is MHVKFXZYJRGRIJ-GPHOWBTRSA-N. The full InChI is InChI=1S/C160H193N2O4/c1-37-41-45-95-49-57-99(58-50-95)117-127-135(153(21,22)87-145(127,5)6)121(136-128(117)146(7,8)88-154(136,23)24)103-65-73-107(74-66-103)161(108-75-67-104(68-76-108)122-137-129(147(9,10)89-155(137,25)26)118(100-59-51-96(52-60-100)46-42-38-2)130-138(122)156(27,28)90-148(130,11)12)111-81-83-113(115(163)85-111)125-143(165)126(144(125)166)114-84-82-112(86-116(114)164)162(109-77-69-105(70-78-109)123-139-131(149(13,14)91-157(139,29)30)119(101-61-53-97(54-62-101)47-43-39-3)132-140(123)158(31,32)92-150(132,15)16)110-79-71-106(72-80-110)124-141-133(151(17,18)93-159(141,33)34)120(102-63-55-98(56-64-102)48-44-40-4)134-142(124)160(35,36)94-152(134,19)20/h49-86,125-126,143-144,163-165H,37-48,87-94H2,1-36H3/q-1/t125-,126?,143?,144?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 2208.31 g/mol, XLogP of 42.39, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163772736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).