13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene

C88H48B2N4O2 — CID 174066775

About 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene

13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene (PubChem CID 174066775) has the molecular formula C88H48B2N4O2 and a molecular weight of 1215.00 g/mol. Its IUPAC name is 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene.

Molecular Properties

• Compound Name: 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
• PubChem CID: 174066775
• Molecular Formula: C88H48B2N4O2
• Molecular Weight: 1215.00 g/mol
• Exact Mass: 1214.40
• IUPAC Name: 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
• SMILES: c1ccc2cc(N3c4cc5ccccc5cc4B4c5c3cc3c(oc6cc(-c7ccc8c9cccc%10c9n(c8c7)B7c8ccc9ccccc9c8N(c8cccc9ccccc89)c8cc9c(oc%11ccccc%119)c-%10c87)ccc63)c5-c3cccc5c6ccccc6n4c35)ccc2c1
• InChI: InChI=1S/C88H48B2N4O2/c1-2-19-52-42-57(38-34-49(52)16-1)91-75-45-54-21-4-3-20-53(54)43-71(75)90-82-76(91)47-69-63-40-36-56(46-79(63)96-88(69)80(82)66-29-14-27-64-60-25-9-11-31-73(60)93(90)84(64)66)55-35-39-61-65-28-15-30-67-81-83-77(48-68-62-26-10-12-33-78(62)95-87(68)81)92(72-32-13-22-50-17-5-7-23-58(50)72)86-59-24-8-6-18-51(59)37-41-70(86)89(83)94(85(65)67)74(61)44-55/h1-48H
• InChIKey: UIOWRPKAHHVVEP-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.00
LogP ≤ 5	20.82
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 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

The IUPAC name of 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene (CID 174066775) is 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene.

What is the SMILES notation for 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

The canonical SMILES for 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene is c1ccc2cc(N3c4cc5ccccc5cc4B4c5c3cc3c(oc6cc(-c7ccc8c9cccc%10c9n(c8c7)B7c8ccc9ccccc9c8N(c8cccc9ccccc89)c8cc9c(oc%11ccccc%119)c-%10c87)ccc63)c5-c3cccc5c6ccccc6n4c35)ccc2c1.

What is the InChIKey of 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

The InChIKey is UIOWRPKAHHVVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H48B2N4O2/c1-2-19-52-42-57(38-34-49(52)16-1)91-75-45-54-21-4-3-20-53(54)43-71(75)90-82-76(91)47-69-63-40-36-56(46-79(63)96-88(69)80(82)66-29-14-27-64-60-25-9-11-31-73(60)93(90)84(64)66)55-35-39-61-65-28-15-30-67-81-83-77(48-68-62-26-10-12-33-78(62)95-87(68)81)92(72-32-13-22-50-17-5-7-23-58(50)72)86-59-24-8-6-18-51(59)37-41-70(86)89(83)94(85(65)67)74(61)44-55/h1-48H.

What are the key properties of 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene has a molecular weight of 1215.00 g/mol, XLogP of 20.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-naphthalen-1-yl-28-(13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4(9),5,7,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaen-6-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene is sourced from PubChem (CID 174066775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).