26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene

C60H65BN2OS — CID 163650494

IUPAC26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1c(ccc4c1oc1c(C(C)(C)C)cccc14)B3c1sc3cc4c(cc3c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
InChIInChI=1S/C60H65BN2OS/c1-34-29-47-50-48(30-34)63(46-26-21-37(31-35(46)2)57(6,7)8)52-45(25-24-40-39-17-16-18-42(58(9,10)11)53(39)64-54(40)52)61(50)55-51(62(47)38-22-19-36(20-23-38)56(3,4)5)41-32-43-44(33-49(41)65-55)60(14,15)28-27-59(43,12)13/h16-26,29-33H,27-28H2,1-15H3
InChIKeyILVNXZBOTODKOZ-UHFFFAOYSA-N
MW873.07 g/mol
LogP15.74
Rot. Bonds2

About 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene

26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene (PubChem CID 163650494) has the molecular formula C60H65BN2OS and a molecular weight of 873.07 g/mol. Its IUPAC name is 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene.

Molecular Properties

Compound Name26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene
PubChem CID163650494
Molecular FormulaC60H65BN2OS
Molecular Weight873.07 g/mol
Exact Mass872.49
IUPAC Name26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1c(ccc4c1oc1c(C(C)(C)C)cccc14)B3c1sc3cc4c(cc3c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
InChIInChI=1S/C60H65BN2OS/c1-34-29-47-50-48(30-34)63(46-26-21-37(31-35(46)2)57(6,7)8)52-45(25-24-40-39-17-16-18-42(58(9,10)11)53(39)64-54(40)52)61(50)55-51(62(47)38-22-19-36(20-23-38)56(3,4)5)41-32-43-44(33-49(41)65-55)60(14,15)28-27-59(43,12)13/h16-26,29-33H,27-28H2,1-15H3
InChIKeyILVNXZBOTODKOZ-UHFFFAOYSA-N
XLogP15.74
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene?
The IUPAC name of 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene (CID 163650494) is 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene.
What is the SMILES notation for 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene?
The canonical SMILES for 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1c(ccc4c1oc1c(C(C)(C)C)cccc14)B3c1sc3cc4c(cc3c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.
What is the InChIKey of 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene?
The InChIKey is ILVNXZBOTODKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65BN2OS/c1-34-29-47-50-48(30-34)63(46-26-21-37(31-35(46)2)57(6,7)8)52-45(25-24-40-39-17-16-18-42(58(9,10)11)53(39)64-54(40)52)61(50)55-51(62(47)38-22-19-36(20-23-38)56(3,4)5)41-32-43-44(33-49(41)65-55)60(14,15)28-27-59(43,12)13/h16-26,29-33H,27-28H2,1-15H3.
What are the key properties of 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene?
26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene has a molecular weight of 873.07 g/mol, XLogP of 15.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-24-oxa-3-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,31.025,30]pentatriaconta-2(14),4,6(11),12,16(35),17,19,22(34),23(31),25(30),26,28,32-tridecaene is sourced from PubChem (CID 163650494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).