N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine

C84H87BN4O — CID 176627009

About N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine

N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine (PubChem CID 176627009) has the molecular formula C84H87BN4O and a molecular weight of 1179.46 g/mol. Its IUPAC name is N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine
• PubChem CID: 176627009
• Molecular Formula: C84H87BN4O
• Molecular Weight: 1179.46 g/mol
• Exact Mass: 1178.70
• IUPAC Name: N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2c(cc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)c3c2oc2ccccc23)N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C84H87BN4O/c1-79(2,3)52-26-36-58(37-27-52)86(59-38-28-53(29-39-59)80(4,5)6)62-44-45-66-71(50-62)87(60-40-30-54(31-41-60)81(7,8)9)69-23-21-24-70-76(69)85(66)77-73(88(70)61-42-32-55(33-43-61)82(10,11)12)51-72(75-63-22-19-20-25-74(63)90-78(75)77)89-67-46-34-56(83(13,14)15)48-64(67)65-49-57(84(16,17)18)35-47-68(65)89/h19-51H,1-18H3
• InChIKey: SGMKXAYQCYGAFM-UHFFFAOYSA-N
• XLogP: 22.02
• TPSA: 27.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.46
LogP ≤ 5	22.02
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,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The IUPAC name of N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine (CID 176627009) is N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2c(cc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)c3c2oc2ccccc23)N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The InChIKey is SGMKXAYQCYGAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H87BN4O/c1-79(2,3)52-26-36-58(37-27-52)86(59-38-28-53(29-39-59)80(4,5)6)62-44-45-66-71(50-62)87(60-40-30-54(31-41-60)81(7,8)9)69-23-21-24-70-76(69)85(66)77-73(88(70)61-42-32-55(33-43-61)82(10,11)12)51-72(75-63-22-19-20-25-74(63)90-78(75)77)89-67-46-34-56(83(13,14)15)48-64(67)65-49-57(84(16,17)18)35-47-68(65)89/h19-51H,1-18H3.

What are the key properties of N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine?

N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine has a molecular weight of 1179.46 g/mol, XLogP of 22.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,15,21-tetrakis(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-4-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 176627009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).