25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene

C62H51BN4OS — CID 174120174

About 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene

25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene (PubChem CID 174120174) has the molecular formula C62H51BN4OS and a molecular weight of 911.00 g/mol. Its IUPAC name is 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene.

Molecular Properties

• Compound Name: 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene
• PubChem CID: 174120174
• Molecular Formula: C62H51BN4OS
• Molecular Weight: 911.00 g/mol
• Exact Mass: 910.39
• IUPAC Name: 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene
• SMILES: Cn1c(-c2ccccc2)nc2cc3c(cc21)-n1c2cc4c(cc2c2c5c(oc6ccccc65)c5c(c21)B3N(c1ccc(C(C)(C)C)cc1)c1cc2sc3ccccc3c2cc1-5)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C62H51BN4OS/c1-60(2,3)35-22-24-36(25-23-35)67-47-33-52-39(37-18-13-15-21-51(37)69-52)28-40(47)55-56-57-53(54-38-19-12-14-20-50(38)68-58(54)55)41-29-42-43(62(6,7)27-26-61(42,4)5)30-46(41)66(57)48-32-49-45(31-44(48)63(56)67)64-59(65(49)8)34-16-10-9-11-17-34/h9-25,28-33H,26-27H2,1-8H3
• InChIKey: LCPSQVWLVPMJTE-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 39.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.00
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene?

The IUPAC name of 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene (CID 174120174) is 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene.

What is the SMILES notation for 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene?

The canonical SMILES for 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene is Cn1c(-c2ccccc2)nc2cc3c(cc21)-n1c2cc4c(cc2c2c5c(oc6ccccc65)c5c(c21)B3N(c1ccc(C(C)(C)C)cc1)c1cc2sc3ccccc3c2cc1-5)C(C)(C)CCC4(C)C.

What is the InChIKey of 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene?

The InChIKey is LCPSQVWLVPMJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN4OS/c1-60(2,3)35-22-24-36(25-23-35)67-47-33-52-39(37-18-13-15-21-51(37)69-52)28-40(47)55-56-57-53(54-38-19-12-14-20-50(38)68-58(54)55)41-29-42-43(62(6,7)27-26-61(42,4)5)30-46(41)66(57)48-32-49-45(31-44(48)63(56)67)64-59(65(49)8)34-16-10-9-11-17-34/h9-25,28-33H,26-27H2,1-8H3.

What are the key properties of 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene?

25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene has a molecular weight of 911.00 g/mol, XLogP of 15.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4-tert-butylphenyl)-32,40,40,43,43-pentamethyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(33),30,34,37,39(44),45-nonadecaene is sourced from PubChem (CID 174120174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).