25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C112H112O4S4 — CID 101054641

IUPAC25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCC(C)(C)c1cc2c(OCCSCc3c4ccccc4cc4ccccc34)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C112H112O4S4/c1-109(2,3)89-61-81-57-83-63-90(110(4,5)6)65-85(106(83)114-46-50-118-70-102-95-39-23-15-31-75(95)54-76-32-16-24-40-96(76)102)59-87-67-92(112(10,11)12)68-88(108(87)116-48-52-120-72-104-99-43-27-19-35-79(99)56-80-36-20-28-44-100(80)104)60-86-66-91(111(7,8)9)64-84(107(86)115-47-51-119-71-103-97-41-25-17-33-77(97)55-78-34-18-26-42-98(78)103)58-82(62-89)105(81)113-45-49-117-69-101-93-37-21-13-29-73(93)53-74-30-14-22-38-94(74)101/h13-44,53-56,61-68H,45-52,57-60,69-72H2,1-12H3
InChIKeyNWOQQEQZIQHILP-UHFFFAOYSA-N
MW1650.39 g/mol
LogP30.03
Rot. Bonds24

About 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 101054641) has the molecular formula C112H112O4S4 and a molecular weight of 1650.39 g/mol. Its IUPAC name is 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID101054641
Molecular FormulaC112H112O4S4
Molecular Weight1650.39 g/mol
Exact Mass1648.74
IUPAC Name25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCC(C)(C)c1cc2c(OCCSCc3c4ccccc4cc4ccccc34)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C112H112O4S4/c1-109(2,3)89-61-81-57-83-63-90(110(4,5)6)65-85(106(83)114-46-50-118-70-102-95-39-23-15-31-75(95)54-76-32-16-24-40-96(76)102)59-87-67-92(112(10,11)12)68-88(108(87)116-48-52-120-72-104-99-43-27-19-35-79(99)56-80-36-20-28-44-100(80)104)60-86-66-91(111(7,8)9)64-84(107(86)115-47-51-119-71-103-97-41-25-17-33-77(97)55-78-34-18-26-42-98(78)103)58-82(62-89)105(81)113-45-49-117-69-101-93-37-21-13-29-73(93)53-74-30-14-22-38-94(74)101/h13-44,53-56,61-68H,45-52,57-60,69-72H2,1-12H3
InChIKeyNWOQQEQZIQHILP-UHFFFAOYSA-N
XLogP30.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001650.39
LogP ≤ 530.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 101054641) is 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CC(C)(C)c1cc2c(OCCSCc3c4ccccc4cc4ccccc34)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)Cc1cc(C(C)(C)C)cc(c1OCCSCc1c3ccccc3cc3ccccc13)C2.
What is the InChIKey of 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is NWOQQEQZIQHILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H112O4S4/c1-109(2,3)89-61-81-57-83-63-90(110(4,5)6)65-85(106(83)114-46-50-118-70-102-95-39-23-15-31-75(95)54-76-32-16-24-40-96(76)102)59-87-67-92(112(10,11)12)68-88(108(87)116-48-52-120-72-104-99-43-27-19-35-79(99)56-80-36-20-28-44-100(80)104)60-86-66-91(111(7,8)9)64-84(107(86)115-47-51-119-71-103-97-41-25-17-33-77(97)55-78-34-18-26-42-98(78)103)58-82(62-89)105(81)113-45-49-117-69-101-93-37-21-13-29-73(93)53-74-30-14-22-38-94(74)101/h13-44,53-56,61-68H,45-52,57-60,69-72H2,1-12H3.
What are the key properties of 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1650.39 g/mol, XLogP of 30.03, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrakis[2-(anthracen-9-ylmethylsulfanyl)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 101054641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).