N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine

C78H80BN3O — CID 167393160

About N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine

N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine (PubChem CID 167393160) has the molecular formula C78H80BN3O and a molecular weight of 1086.33 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine
• PubChem CID: 167393160
• Molecular Formula: C78H80BN3O
• Molecular Weight: 1086.33 g/mol
• Exact Mass: 1085.64
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C3(C)C
• InChI: InChI=1S/C78H80BN3O/c1-47-40-67-72-68(41-47)82(65-45-58-57(42-48(65)2)75(9,10)38-39-76(58,11)12)66-46-60-59(77(13,14)55-23-18-19-24-56(55)78(60,15)16)44-62(66)79(72)61-43-53(36-37-63(61)81(67)64-25-21-27-70-71(64)54-22-17-20-26-69(54)83-70)80(51-32-28-49(29-33-51)73(3,4)5)52-34-30-50(31-35-52)74(6,7)8/h17-37,40-46H,38-39H2,1-16H3
• InChIKey: DUZVZIWSLHVYLL-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.33
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine (CID 167393160) is N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine is Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C3(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine?

The InChIKey is DUZVZIWSLHVYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H80BN3O/c1-47-40-67-72-68(41-47)82(65-45-58-57(42-48(65)2)75(9,10)38-39-76(58,11)12)66-46-60-59(77(13,14)55-23-18-19-24-56(55)78(60,15)16)44-62(66)79(72)61-43-53(36-37-63(61)81(67)64-25-21-27-70-71(64)54-22-17-20-26-69(54)83-70)80(51-32-28-49(29-33-51)73(3,4)5)52-34-30-50(31-35-52)74(6,7)8/h17-37,40-46H,38-39H2,1-16H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine?

N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine has a molecular weight of 1086.33 g/mol, XLogP of 19.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-22-dibenzofuran-1-yl-5,5,12,12,19-pentamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-26-amine is sourced from PubChem (CID 167393160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).