N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine

C65H60BN3O2 — CID 166563222

About N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine

N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine (PubChem CID 166563222) has the molecular formula C65H60BN3O2 and a molecular weight of 926.03 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine
• PubChem CID: 166563222
• Molecular Formula: C65H60BN3O2
• Molecular Weight: 926.03 g/mol
• Exact Mass: 925.48
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1c(oc4c1oc1ccccc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccccc1
• InChI: InChI=1S/C65H60BN3O2/c1-41-37-55-58-56(38-41)69(50-20-16-17-43(39-50)42-23-25-44(26-24-42)63(2,3)4)59-61-60(52-21-14-15-22-57(52)70-61)71-62(59)66(58)53-36-35-51(40-54(53)68(55)47-18-12-11-13-19-47)67(48-31-27-45(28-32-48)64(5,6)7)49-33-29-46(30-34-49)65(8,9)10/h11-40H,1-10H3
• InChIKey: IOVXVDPQGHTGNG-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.03
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine (CID 166563222) is N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine is Cc1cc2c3c(c1)N(c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1c(oc4c1oc1ccccc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccccc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine?

The InChIKey is IOVXVDPQGHTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H60BN3O2/c1-41-37-55-58-56(38-41)69(50-20-16-17-43(39-50)42-23-25-44(26-24-42)63(2,3)4)59-61-60(52-21-14-15-22-57(52)70-61)71-62(59)66(58)53-36-35-51(40-54(53)68(55)47-18-12-11-13-19-47)67(48-31-27-45(28-32-48)64(5,6)7)49-33-29-46(30-34-49)65(8,9)10/h11-40H,1-10H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine?

N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine has a molecular weight of 926.03 g/mol, XLogP of 16.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-17-methyl-20-phenyl-3,11-dioxa-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.05,10.019,27.021,26]heptacosa-2(13),4(12),5,7,9,15,17,19(27),21(26),22,24-undecaen-23-amine is sourced from PubChem (CID 166563222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).