18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene

C62H51BN2OS2 — CID 174120085

About 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene

18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene (PubChem CID 174120085) has the molecular formula C62H51BN2OS2 and a molecular weight of 915.05 g/mol. Its IUPAC name is 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene
• PubChem CID: 174120085
• Molecular Formula: C62H51BN2OS2
• Molecular Weight: 915.05 g/mol
• Exact Mass: 914.35
• IUPAC Name: 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)cc1
• InChI: InChI=1S/C62H51BN2OS2/c1-60(2,3)36-19-23-39(24-20-36)65-47-32-53-42(40-25-21-38(62(7,8)9)30-52(40)68-53)31-44(47)56-57-58-54(55-41-17-13-14-18-49(41)66-59(55)56)43-29-37(61(4,5)6)22-26-46(43)64(58)48-33-51-35(27-45(48)63(57)65)28-50(67-51)34-15-11-10-12-16-34/h10-33H,1-9H3
• InChIKey: BPTCZCJKTYFFJC-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.05
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The IUPAC name of 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene (CID 174120085) is 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene.

What is the SMILES notation for 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The canonical SMILES for 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)sc2cc(C(C)(C)C)ccc24)cc1.

What is the InChIKey of 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The InChIKey is BPTCZCJKTYFFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51BN2OS2/c1-60(2,3)36-19-23-39(24-20-36)65-47-32-53-42(40-25-21-38(62(7,8)9)30-52(40)68-53)31-44(47)56-57-58-54(55-41-17-13-14-18-49(41)66-59(55)56)43-29-37(61(4,5)6)22-26-46(43)64(58)48-33-51-35(27-45(48)63(57)65)28-50(67-51)34-15-11-10-12-16-34/h10-33H,1-9H3.

What are the key properties of 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene?

18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene has a molecular weight of 915.05 g/mol, XLogP of 17.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,40-ditert-butyl-25-(4-tert-butylphenyl)-31-phenyl-9-oxa-21,32-dithia-25,36-diaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15(20),16,18,22,27,29(33),30,34,37(42),38,40-nonadecaene is sourced from PubChem (CID 174120085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).