18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine

C75H75BFN3O2 — CID 176626894

About 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine

18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine (PubChem CID 176626894) has the molecular formula C75H75BFN3O2 and a molecular weight of 1080.25 g/mol. Its IUPAC name is 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine
• PubChem CID: 176626894
• Molecular Formula: C75H75BFN3O2
• Molecular Weight: 1080.25 g/mol
• Exact Mass: 1079.59
• IUPAC Name: 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine
• SMILES: Cc1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc3O4)c3c2cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)c2c3oc3ccccc32)c(F)c1
• InChI: InChI=1S/C75H75BFN3O2/c1-44-21-34-60(57(77)37-44)80-62-40-49(75(14,15)16)41-66-68(62)76(56-33-32-52(42-65(56)81-66)78(50-28-22-45(23-29-50)71(2,3)4)51-30-24-46(25-31-51)72(5,6)7)69-63(80)43-61(67-53-19-17-18-20-64(53)82-70(67)69)79-58-35-26-47(73(8,9)10)38-54(58)55-39-48(74(11,12)13)27-36-59(55)79/h17-43H,1-16H3
• InChIKey: GASQUHAPTILSAE-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 33.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.25
LogP ≤ 5	19.49
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 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine (CID 176626894) is 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine is Cc1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc3O4)c3c2cc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)c2c3oc3ccccc32)c(F)c1.

What is the InChIKey of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is GASQUHAPTILSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H75BFN3O2/c1-44-21-34-60(57(77)37-44)80-62-40-49(75(14,15)16)41-66-68(62)76(56-33-32-52(42-65(56)81-66)78(50-28-22-45(23-29-50)71(2,3)4)51-30-24-46(25-31-51)72(5,6)7)69-63(80)43-61(67-53-19-17-18-20-64(53)82-70(67)69)79-58-35-26-47(73(8,9)10)38-54(58)55-39-48(74(11,12)13)27-36-59(55)79/h17-43H,1-16H3.

What are the key properties of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine?

18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 1080.25 g/mol, XLogP of 19.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-15-(2-fluoro-4-methylphenyl)-4,21-dioxa-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 176626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).