13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene

C60H47BN2O — CID 174140545

About 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene

13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene (PubChem CID 174140545) has the molecular formula C60H47BN2O and a molecular weight of 822.86 g/mol. Its IUPAC name is 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene.

Molecular Properties

• Compound Name: 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene
• PubChem CID: 174140545
• Molecular Formula: C60H47BN2O
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.38
• IUPAC Name: 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(c5c3B(c3ccc6c(c32)-c2ccccc2C6(C)C)n2c3oc6ccccc6c3c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C60H47BN2O/c1-6-7-18-35-29-32-48(42(33-35)36-19-9-8-10-20-36)62-49-34-43-37-21-11-14-26-44(37)60(4,5)54(43)53-41-25-17-24-40-51-39-23-13-16-28-50(39)64-58(51)63(56(40)41)61(55(49)53)47-31-30-46-52(57(47)62)38-22-12-15-27-45(38)59(46,2)3/h8-17,19-34H,6-7,18H2,1-5H3
• InChIKey: GVRDQCZZBNDPJH-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

The IUPAC name of 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene (CID 174140545) is 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene.

What is the SMILES notation for 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

The canonical SMILES for 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene is CCCCc1ccc(N2c3cc4c(c5c3B(c3ccc6c(c32)-c2ccccc2C6(C)C)n2c3oc6ccccc6c3c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

The InChIKey is GVRDQCZZBNDPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2O/c1-6-7-18-35-29-32-48(42(33-35)36-19-9-8-10-20-36)62-49-34-43-37-21-11-14-26-44(37)60(4,5)54(43)53-41-25-17-24-40-51-39-23-13-16-28-50(39)64-58(51)63(56(40)41)61(55(49)53)47-31-30-46-52(57(47)62)38-22-12-15-27-45(38)59(46,2)3/h8-17,19-34H,6-7,18H2,1-5H3.

What are the key properties of 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene has a molecular weight of 822.86 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-butyl-2-phenylphenyl)-3,3,22,22-tetramethyl-30-oxa-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene is sourced from PubChem (CID 174140545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).