ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane

C74H108S2 — CID 167125767

IUPACditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane
SMILESCC(C)CS(c1ccc2c3ccc(S(CC(C)C)(C(C)(C)C)C(C)(C)C)c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc1c25)c43)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C74H108S2/c1-43(2)41-75(71(17,18)19,72(20,21)22)65-31-29-55-56-30-32-66(76(42-44(3)4,73(23,24)25)74(26,27)28)64-40-54(68-59(49(13)14)35-52(46(7)8)36-60(68)50(15)16)38-62(70(56)64)61-37-53(39-63(65)69(55)61)67-57(47(9)10)33-51(45(5)6)34-58(67)48(11)12/h29-40,43-50H,41-42H2,1-28H3
InChIKeySTVOBNBRFTTZSR-UHFFFAOYSA-N
MW1061.81 g/mol
LogP24.64
Rot. Bonds14

About ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane

ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane (PubChem CID 167125767) has the molecular formula C74H108S2 and a molecular weight of 1061.81 g/mol. Its IUPAC name is ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane.

Molecular Properties

Compound Nameditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane
PubChem CID167125767
Molecular FormulaC74H108S2
Molecular Weight1061.81 g/mol
Exact Mass1060.79
IUPAC Nameditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane
SMILESCC(C)CS(c1ccc2c3ccc(S(CC(C)C)(C(C)(C)C)C(C)(C)C)c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc1c25)c43)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C74H108S2/c1-43(2)41-75(71(17,18)19,72(20,21)22)65-31-29-55-56-30-32-66(76(42-44(3)4,73(23,24)25)74(26,27)28)64-40-54(68-59(49(13)14)35-52(46(7)8)36-60(68)50(15)16)38-62(70(56)64)61-37-53(39-63(65)69(55)61)67-57(47(9)10)33-51(45(5)6)34-58(67)48(11)12/h29-40,43-50H,41-42H2,1-28H3
InChIKeySTVOBNBRFTTZSR-UHFFFAOYSA-N
XLogP24.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.81
LogP ≤ 524.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 5458338
6-Methyl-2-phenyl-10-(phenylthio)-1,2-dihydro-24-anthra[1,9-bc]thiophene
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[9,9'-Biphenanthrene]-10,10'-dithiol
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(1R)-2,2'-Bis((S)-(4-methylphenyl)sulfinyl)-1,1'-binaphthalene
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4-(3-Sulfanylphenanthren-4-yl)phenanthrene-3-thiol
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1-[3-(4-Fluorophenyl)-5-methylphenyl]sulfanylnaphthalene
CID 139249064
Anthracene, 9,10-bis(methylthio)-
CID 139091
Anthracene, 9-[[(4-methylphenyl)thio]methyl]-
CID 4101518
1,8-Bis((phenylthio)methyl)naphthalene
CID 10883224
4-(Butylthio)-3,4-dihydro-2H-benzo[h]thiochromene
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CID 24193713
1,1,1-Tris(2-naphthylthiomethyl)ethane
CID 5096262

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane?
The IUPAC name of ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane (CID 167125767) is ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane.
What is the SMILES notation for ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane?
The canonical SMILES for ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane is CC(C)CS(c1ccc2c3ccc(S(CC(C)C)(C(C)(C)C)C(C)(C)C)c4cc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc1c25)c43)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane?
The InChIKey is STVOBNBRFTTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H108S2/c1-43(2)41-75(71(17,18)19,72(20,21)22)65-31-29-55-56-30-32-66(76(42-44(3)4,73(23,24)25)74(26,27)28)64-40-54(68-59(49(13)14)35-52(46(7)8)36-60(68)50(15)16)38-62(70(56)64)61-37-53(39-63(65)69(55)61)67-57(47(9)10)33-51(45(5)6)34-58(67)48(11)12/h29-40,43-50H,41-42H2,1-28H3.
What are the key properties of ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane?
ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane has a molecular weight of 1061.81 g/mol, XLogP of 24.64, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[10-[ditert-butyl(2-methylpropyl)-λ4-sulfanyl]-5,8-bis[2,4,6-tri(propan-2-yl)phenyl]perylen-3-yl]-(2-methylpropyl)-λ4-sulfane is sourced from PubChem (CID 167125767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).