6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

C96H100N2S2 — CID 132992889

IUPAC6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
SMILESCC(C)(C)c1cc(-c2cc3c4ccc(s4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7c(-c8ccccc8)cc8cc(sc8c7c6nc45)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c(c2)c3nc45)cc(C(C)(C)C)c1
InChIInChI=1S/C96H100N2S2/c1-89(2,3)62-32-54(33-63(48-62)90(4,5)6)57-40-72-73-41-59(56-36-66(93(13,14)15)50-67(37-56)94(16,17)18)45-78-81-47-61-46-70(53-28-26-25-27-29-53)82-71(60-38-68(95(19,20)21)51-69(39-60)96(22,23)24)52-75-74-42-58(55-34-64(91(7,8)9)49-65(35-55)92(10,11)12)44-77(85(74)98-87(75)83(82)88(61)100-81)80-31-30-79(99-80)76(43-57)84(72)97-86(73)78/h25-52H,1-24H3/b79-76-,80-77-,81-78+
InChIKeyCLYMFSPOCRAWGD-ROZBCAMZSA-N
MW1346.00 g/mol
LogP29.13
Rot. Bonds5

About 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (PubChem CID 132992889) has the molecular formula C96H100N2S2 and a molecular weight of 1346.00 g/mol. Its IUPAC name is 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene.

Molecular Properties

Compound Name6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
PubChem CID132992889
Molecular FormulaC96H100N2S2
Molecular Weight1346.00 g/mol
Exact Mass1344.73
IUPAC Name6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
SMILESCC(C)(C)c1cc(-c2cc3c4ccc(s4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7c(-c8ccccc8)cc8cc(sc8c7c6nc45)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c(c2)c3nc45)cc(C(C)(C)C)c1
InChIInChI=1S/C96H100N2S2/c1-89(2,3)62-32-54(33-63(48-62)90(4,5)6)57-40-72-73-41-59(56-36-66(93(13,14)15)50-67(37-56)94(16,17)18)45-78-81-47-61-46-70(53-28-26-25-27-29-53)82-71(60-38-68(95(19,20)21)51-69(39-60)96(22,23)24)52-75-74-42-58(55-34-64(91(7,8)9)49-65(35-55)92(10,11)12)44-77(85(74)98-87(75)83(82)88(61)100-81)80-31-30-79(99-80)76(43-57)84(72)97-86(73)78/h25-52H,1-24H3/b79-76-,80-77-,81-78+
InChIKeyCLYMFSPOCRAWGD-ROZBCAMZSA-N
XLogP29.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001346.00
LogP ≤ 529.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene with MolForge

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Related Compounds

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4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-16-[4-[4,12,21,29-tetrakis(3,5-ditert-butylphenyl)-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaen-16-yl]buta-1,3-diynyl]-35,36-dithia-8,25-diazanonacyclo[30.2.1.115,18.02,7.06,10.09,14.019,24.023,27.026,31]hexatriaconta-1(34),2(7),3,5,9,11,13,15,17,19,21,23,26(31),27,29,32-hexadecaene
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2,4-diphenyl-6-[3-phenyl-5-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]-1,3,5-triazine
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Frequently Asked Questions

What is the IUPAC name of 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The IUPAC name of 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (CID 132992889) is 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene.
What is the SMILES notation for 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The canonical SMILES for 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene is CC(C)(C)c1cc(-c2cc3c4ccc(s4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7c(-c8ccccc8)cc8cc(sc8c7c6nc45)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc5c(c2)c3nc45)cc(C(C)(C)C)c1.
What is the InChIKey of 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The InChIKey is CLYMFSPOCRAWGD-ROZBCAMZSA-N. The full InChI is InChI=1S/C96H100N2S2/c1-89(2,3)62-32-54(33-63(48-62)90(4,5)6)57-40-72-73-41-59(56-36-66(93(13,14)15)50-67(37-56)94(16,17)18)45-78-81-47-61-46-70(53-28-26-25-27-29-53)82-71(60-38-68(95(19,20)21)51-69(39-60)96(22,23)24)52-75-74-42-58(55-34-64(91(7,8)9)49-65(35-55)92(10,11)12)44-77(85(74)98-87(75)83(82)88(61)100-81)80-31-30-79(99-80)76(43-57)84(72)97-86(73)78/h25-52H,1-24H3/b79-76-,80-77-,81-78+.
What are the key properties of 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene has a molecular weight of 1346.00 g/mol, XLogP of 29.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14,23,31-tetrakis(3,5-ditert-butylphenyl)-33-phenyl-2,38-dithia-10,27-diazadecacyclo[26.7.1.13,35.117,20.04,9.08,12.011,16.021,26.025,29.032,36]octatriaconta-1(36),3(37),4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene is sourced from PubChem (CID 132992889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).