8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene

C112H113B3N6O3S2 — CID 163678454

IUPAC8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
SMILESCSN1c2cc3c(cc2B2c4cc5c(cc4N(SC)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc1c42)Oc1cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc2c1B5c1cc(C(C)(C)C)ccc1O2)B1c2cc(C(C)(C)C)ccc2Oc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(c21)N3
InChIInChI=1S/C112H113B3N6O3S2/c1-105(2,3)61-27-35-86-72(43-61)73-44-62(106(4,5)6)28-36-87(73)117(86)69-51-85-102-99(54-69)122-96-41-33-67(111(19,20)21)49-81(96)113(102)78-57-79-92(59-84(78)116-85)120(125-25)94-52-70(118-88-37-29-63(107(7,8)9)45-74(88)75-46-64(108(10,11)12)30-38-89(75)118)53-95-103(94)114(79)80-58-83-98(60-93(80)121(95)126-26)124-101-56-71(55-100-104(101)115(83)82-50-68(112(22,23)24)34-42-97(82)123-100)119-90-39-31-65(109(13,14)15)47-76(90)77-48-66(110(16,17)18)32-40-91(77)119/h27-60,116H,1-26H3
InChIKeyJITGQUBWSZEUPJ-UHFFFAOYSA-N
MW1687.74 g/mol
LogP24.74
Rot. Bonds5

About 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene

8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene (PubChem CID 163678454) has the molecular formula C112H113B3N6O3S2 and a molecular weight of 1687.74 g/mol. Its IUPAC name is 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene.

Molecular Properties

Compound Name8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
PubChem CID163678454
Molecular FormulaC112H113B3N6O3S2
Molecular Weight1687.74 g/mol
Exact Mass1686.86
IUPAC Name8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
SMILESCSN1c2cc3c(cc2B2c4cc5c(cc4N(SC)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc1c42)Oc1cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc2c1B5c1cc(C(C)(C)C)ccc1O2)B1c2cc(C(C)(C)C)ccc2Oc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(c21)N3
InChIInChI=1S/C112H113B3N6O3S2/c1-105(2,3)61-27-35-86-72(43-61)73-44-62(106(4,5)6)28-36-87(73)117(86)69-51-85-102-99(54-69)122-96-41-33-67(111(19,20)21)49-81(96)113(102)78-57-79-92(59-84(78)116-85)120(125-25)94-52-70(118-88-37-29-63(107(7,8)9)45-74(88)75-46-64(108(10,11)12)30-38-89(75)118)53-95-103(94)114(79)80-58-83-98(60-93(80)121(95)126-26)124-101-56-71(55-100-104(101)115(83)82-50-68(112(22,23)24)34-42-97(82)123-100)119-90-39-31-65(109(13,14)15)47-76(90)77-48-66(110(16,17)18)32-40-91(77)119/h27-60,116H,1-26H3
InChIKeyJITGQUBWSZEUPJ-UHFFFAOYSA-N
XLogP24.74
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.74
LogP ≤ 524.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?
The IUPAC name of 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene (CID 163678454) is 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene.
What is the SMILES notation for 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?
The canonical SMILES for 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene is CSN1c2cc3c(cc2B2c4cc5c(cc4N(SC)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc1c42)Oc1cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc2c1B5c1cc(C(C)(C)C)ccc1O2)B1c2cc(C(C)(C)C)ccc2Oc2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(c21)N3.
What is the InChIKey of 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?
The InChIKey is JITGQUBWSZEUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H113B3N6O3S2/c1-105(2,3)61-27-35-86-72(43-61)73-44-62(106(4,5)6)28-36-87(73)117(86)69-51-85-102-99(54-69)122-96-41-33-67(111(19,20)21)49-81(96)113(102)78-57-79-92(59-84(78)116-85)120(125-25)94-52-70(118-88-37-29-63(107(7,8)9)45-74(88)75-46-64(108(10,11)12)30-38-89(75)118)53-95-103(94)114(79)80-58-83-98(60-93(80)121(95)126-26)124-101-56-71(55-100-104(101)115(83)82-50-68(112(22,23)24)34-42-97(82)123-100)119-90-39-31-65(109(13,14)15)47-76(90)77-48-66(110(16,17)18)32-40-91(77)119/h27-60,116H,1-26H3.
What are the key properties of 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?
8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene has a molecular weight of 1687.74 g/mol, XLogP of 24.74, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8,42-ditert-butyl-15,25,35-tris(3,6-ditert-butylcarbazol-9-yl)-22,28-bis(methylsulfanyl)-12,18,38-trioxa-22,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene is sourced from PubChem (CID 163678454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).