4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene

C127H162B2N4O2 — CID 174045038

About 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene

4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene (PubChem CID 174045038) has the molecular formula C127H162B2N4O2 and a molecular weight of 1798.34 g/mol. Its IUPAC name is 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene.

Molecular Properties

• Compound Name: 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene
• PubChem CID: 174045038
• Molecular Formula: C127H162B2N4O2
• Molecular Weight: 1798.34 g/mol
• Exact Mass: 1797.29
• IUPAC Name: 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1oc4c(c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)CCC(C)(C)c1cc2c3c(c1)N(c1ccc5c(c1)C(C)(C)CCC5(C)C)c1oc5c(c1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C127H162B2N4O2/c1-73-59-97-103-98(60-73)133(94-70-87-82(62-75(94)3)115(12,13)46-49-120(87,22)23)110-106(102-108(135-110)126(34,35)54-52-124(102,30)31)129(103)92-68-90-89(72-95(92)130(97)77-37-39-79-83(65-77)116(14,15)43-41-112(79,6)7)122(26,27)56-58-127(90,36)57-55-111(4,5)76-63-99-104-100(64-76)132(93-69-86-81(61-74(93)2)114(10,11)45-48-119(86,20)21)96-71-88-85(118(18,19)47-50-121(88,24)25)67-91(96)128(104)105-101-107(125(32,33)53-51-123(101,28)29)134-109(105)131(99)78-38-40-80-84(66-78)117(16,17)44-42-113(80,8)9/h37-40,59-72H,41-58H2,1-36H3
• InChIKey: KBOSDQBENVLZRZ-UHFFFAOYSA-N
• XLogP: 31.49
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1798.34
LogP ≤ 5	31.49
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 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene?

The IUPAC name of 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene (CID 174045038) is 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene.

What is the SMILES notation for 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene?

The canonical SMILES for 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1oc4c(c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)CCC(C)(C)c1cc2c3c(c1)N(c1ccc5c(c1)C(C)(C)CCC5(C)C)c1oc5c(c1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene?

The InChIKey is KBOSDQBENVLZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H162B2N4O2/c1-73-59-97-103-98(60-73)133(94-70-87-82(62-75(94)3)115(12,13)46-49-120(87,22)23)110-106(102-108(135-110)126(34,35)54-52-124(102,30)31)129(103)92-68-90-89(72-95(92)130(97)77-37-39-79-83(65-77)116(14,15)43-41-112(79,6)7)122(26,27)56-58-127(90,36)57-55-111(4,5)76-63-99-104-100(64-76)132(93-69-86-81(61-74(93)2)114(10,11)45-48-119(86,20)21)96-71-88-85(118(18,19)47-50-121(88,24)25)67-91(96)128(104)105-101-107(125(32,33)53-51-123(101,28)29)134-109(105)131(99)78-38-40-80-84(66-78)117(16,17)44-42-113(80,8)9/h37-40,59-72H,41-58H2,1-36H3.

What are the key properties of 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene?

4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene has a molecular weight of 1798.34 g/mol, XLogP of 31.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,7,7,14,21,21,24-octamethyl-24-[3-methyl-3-[4,4,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12(28),13,15,18,20(25),26-octaen-14-yl]butyl]-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),12,14,16(28),18,20(25),26-octaene is sourced from PubChem (CID 174045038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).