13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene

C108H110S4 — CID 54597726

IUPAC13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c3c4sc(-c5cc6c7ccsc7c7c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c7c6s5)cc4c4ccsc4c3c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C108H110S4/c1-101(2,3)71-41-25-63(26-42-71)85-87(65-29-45-73(46-30-65)103(7,8)9)91(69-37-53-77(54-38-69)107(19,20)21)95-93(89(85)67-33-49-75(50-34-67)105(13,14)15)97-79(57-59-109-97)81-61-83(111-99(81)95)84-62-82-80-58-60-110-98(80)94-90(68-35-51-76(52-36-68)106(16,17)18)86(64-27-43-72(44-28-64)102(4,5)6)88(66-31-47-74(48-32-66)104(10,11)12)92(96(94)100(82)112-84)70-39-55-78(56-40-70)108(22,23)24/h25-62H,1-24H3
InChIKeyWSVIZDCJJSMNIT-UHFFFAOYSA-N
MW1536.34 g/mol
LogP34.23
Rot. Bonds9

About 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene

13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene (PubChem CID 54597726) has the molecular formula C108H110S4 and a molecular weight of 1536.34 g/mol. Its IUPAC name is 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene.

Molecular Properties

Compound Name13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
PubChem CID54597726
Molecular FormulaC108H110S4
Molecular Weight1536.34 g/mol
Exact Mass1534.75
IUPAC Name13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c3c4sc(-c5cc6c7ccsc7c7c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c7c6s5)cc4c4ccsc4c3c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C108H110S4/c1-101(2,3)71-41-25-63(26-42-71)85-87(65-29-45-73(46-30-65)103(7,8)9)91(69-37-53-77(54-38-69)107(19,20)21)95-93(89(85)67-33-49-75(50-34-67)105(13,14)15)97-79(57-59-109-97)81-61-83(111-99(81)95)84-62-82-80-58-60-110-98(80)94-90(68-35-51-76(52-36-68)106(16,17)18)86(64-27-43-72(44-28-64)102(4,5)6)88(66-31-47-74(48-32-66)104(10,11)12)92(96(94)100(82)112-84)70-39-55-78(56-40-70)108(22,23)24/h25-62H,1-24H3
InChIKeyWSVIZDCJJSMNIT-UHFFFAOYSA-N
XLogP34.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001536.34
LogP ≤ 534.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
The IUPAC name of 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene (CID 54597726) is 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene.
What is the SMILES notation for 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
The canonical SMILES for 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene is CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c3c4sc(-c5cc6c7ccsc7c7c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c(-c8ccc(C(C)(C)C)cc8)c7c6s5)cc4c4ccsc4c3c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
The InChIKey is WSVIZDCJJSMNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H110S4/c1-101(2,3)71-41-25-63(26-42-71)85-87(65-29-45-73(46-30-65)103(7,8)9)91(69-37-53-77(54-38-69)107(19,20)21)95-93(89(85)67-33-49-75(50-34-67)105(13,14)15)97-79(57-59-109-97)81-61-83(111-99(81)95)84-62-82-80-58-60-110-98(80)94-90(68-35-51-76(52-36-68)106(16,17)18)86(64-27-43-72(44-28-64)102(4,5)6)88(66-31-47-74(48-32-66)104(10,11)12)92(96(94)100(82)112-84)70-39-55-78(56-40-70)108(22,23)24/h25-62H,1-24H3.
What are the key properties of 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene?
13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene has a molecular weight of 1536.34 g/mol, XLogP of 34.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15,16-tetrakis(4-tert-butylphenyl)-4-[13,14,15,16-tetrakis(4-tert-butylphenyl)-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaen-4-yl]-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene is sourced from PubChem (CID 54597726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).