(31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene

C86H90O4 — CID 25023240

IUPAC(31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene
SMILESCCCCCCOc1ccc(-c2c3ccccc3c3cc4c5ccccc5c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5c6ccc(cc6)c6ccc(cc6)c(C)c(C)c6ccc(cc6)c6ccc(cc6)c2c3cc45)cc1OCCCCCC
InChIInChI=1S/C86H90O4/c1-7-11-15-23-51-87-79-49-47-69(55-81(79)89-53-25-17-13-9-3)85-73-29-21-19-27-71(73)75-57-76-72-28-20-22-30-74(72)86(70-48-50-80(88-52-24-16-12-8-2)82(56-70)90-54-26-18-14-10-4)84-68-45-41-66(42-46-68)64-37-33-62(34-38-64)60(6)59(5)61-31-35-63(36-32-61)65-39-43-67(44-40-65)83(85)77(75)58-78(76)84/h19-22,27-50,55-58H,7-18,23-26,51-54H2,1-6H3/b60-59-
InChIKeySKFUCRCCSVYJJT-BOIJWLLJSA-N
MW1187.66 g/mol
LogP25.54
Rot. Bonds26

About (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene

(31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene (PubChem CID 25023240) has the molecular formula C86H90O4 and a molecular weight of 1187.66 g/mol. Its IUPAC name is (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene.

Molecular Properties

Compound Name(31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene
PubChem CID25023240
Molecular FormulaC86H90O4
Molecular Weight1187.66 g/mol
Exact Mass1186.68
IUPAC Name(31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene
SMILESCCCCCCOc1ccc(-c2c3ccccc3c3cc4c5ccccc5c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5c6ccc(cc6)c6ccc(cc6)c(C)c(C)c6ccc(cc6)c6ccc(cc6)c2c3cc45)cc1OCCCCCC
InChIInChI=1S/C86H90O4/c1-7-11-15-23-51-87-79-49-47-69(55-81(79)89-53-25-17-13-9-3)85-73-29-21-19-27-71(73)75-57-76-72-28-20-22-30-74(72)86(70-48-50-80(88-52-24-16-12-8-2)82(56-70)90-54-26-18-14-10-4)84-68-45-41-66(42-46-68)64-37-33-62(34-38-64)60(6)59(5)61-31-35-63(36-32-61)65-39-43-67(44-40-65)83(85)77(75)58-78(76)84/h19-22,27-50,55-58H,7-18,23-26,51-54H2,1-6H3/b60-59-
InChIKeySKFUCRCCSVYJJT-BOIJWLLJSA-N
XLogP25.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.66
LogP ≤ 525.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene?
The IUPAC name of (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene (CID 25023240) is (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene.
What is the SMILES notation for (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene?
The canonical SMILES for (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene is CCCCCCOc1ccc(-c2c3ccccc3c3cc4c5ccccc5c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5c6ccc(cc6)c6ccc(cc6)c(C)c(C)c6ccc(cc6)c6ccc(cc6)c2c3cc45)cc1OCCCCCC.
What is the InChIKey of (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene?
The InChIKey is SKFUCRCCSVYJJT-BOIJWLLJSA-N. The full InChI is InChI=1S/C86H90O4/c1-7-11-15-23-51-87-79-49-47-69(55-81(79)89-53-25-17-13-9-3)85-73-29-21-19-27-71(73)75-57-76-72-28-20-22-30-74(72)86(70-48-50-80(88-52-24-16-12-8-2)82(56-70)90-54-26-18-14-10-4)84-68-45-41-66(42-46-68)64-37-33-62(34-38-64)60(6)59(5)61-31-35-63(36-32-61)65-39-43-67(44-40-65)83(85)77(75)58-78(76)84/h19-22,27-50,55-58H,7-18,23-26,51-54H2,1-6H3/b60-59-.
What are the key properties of (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene?
(31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene has a molecular weight of 1187.66 g/mol, XLogP of 25.54, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (31Z)-3,21-bis(3,4-dihexoxyphenyl)-31,32-dimethyldecacyclo[35.2.2.223,26.227,30.233,36.110,14.02,11.04,9.013,22.015,20]octatetraconta-1(39),2,4,6,8,10(48),11,13,15,17,19,21,23(47),24,26(46),27(45),28,30(44),31,33,35,37,40,42-tetracosaene is sourced from PubChem (CID 25023240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).