5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

C63H81BN2O — CID 167371893

About 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (PubChem CID 167371893) has the molecular formula C63H81BN2O and a molecular weight of 893.17 g/mol. Its IUPAC name is 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• PubChem CID: 167371893
• Molecular Formula: C63H81BN2O
• Molecular Weight: 893.17 g/mol
• Exact Mass: 892.64
• IUPAC Name: 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1C)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H81BN2O/c1-36-30-48-52-49(31-36)66(45-21-20-39-50(38(45)3)61(14,15)27-26-56(39,4)5)53-51-54(63(18,19)29-28-62(51,16)17)67-55(53)64(52)44-33-41-43(60(12,13)25-23-58(41,8)9)35-47(44)65(48)46-34-42-40(32-37(46)2)57(6,7)22-24-59(42,10)11/h20-21,30-35H,22-29H2,1-19H3
• InChIKey: UKLSLCMWJIXLMB-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.17
LogP ≤ 5	15.68
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 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The IUPAC name of 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (CID 167371893) is 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is Cc1cc2c3c(c1)N(c1ccc4c(c1C)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The InChIKey is UKLSLCMWJIXLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H81BN2O/c1-36-30-48-52-49(31-36)66(45-21-20-39-50(38(45)3)61(14,15)27-26-56(39,4)5)53-51-54(63(18,19)29-28-62(51,16)17)67-55(53)64(52)44-33-41-43(60(12,13)25-23-58(41,8)9)35-47(44)65(48)46-34-42-40(32-37(46)2)57(6,7)22-24-59(42,10)11/h20-21,30-35H,22-29H2,1-19H3.

What are the key properties of 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene has a molecular weight of 893.17 g/mol, XLogP of 15.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,14,21,21,24,24-nonamethyl-11-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 167371893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).