N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine

C86H81BN4OS — CID 176627028

About N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine

N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine (PubChem CID 176627028) has the molecular formula C86H81BN4OS and a molecular weight of 1229.50 g/mol. Its IUPAC name is N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
• PubChem CID: 176627028
• Molecular Formula: C86H81BN4OS
• Molecular Weight: 1229.50 g/mol
• Exact Mass: 1228.62
• IUPAC Name: N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(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)c2cccc4c2B3c2cc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)c3c5ccccc5n(-c5cccc6sc7ccccc7c56)c3c2O4)cc1
• InChI: InChI=1S/C86H81BN4OS/c1-82(2,3)52-30-38-57(39-31-52)88(58-40-32-53(33-41-58)83(4,5)6)60-44-45-65-72(50-60)89(59-42-34-54(35-43-59)84(7,8)9)71-26-20-27-74-79(71)87(65)66-51-73(90-68-46-36-55(85(10,11)12)48-63(68)64-49-56(86(13,14)15)37-47-69(64)90)78-61-22-16-18-24-67(61)91(80(78)81(66)92-74)70-25-21-29-76-77(70)62-23-17-19-28-75(62)93-76/h16-51H,1-15H3
• InChIKey: YBWNJEUWFFMNCC-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 25.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.50
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The IUPAC name of N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine (CID 176627028) is N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(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)c2cccc4c2B3c2cc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)c3c5ccccc5n(-c5cccc6sc7ccccc7c56)c3c2O4)cc1.

What is the InChIKey of N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The InChIKey is YBWNJEUWFFMNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H81BN4OS/c1-82(2,3)52-30-38-57(39-31-52)88(58-40-32-53(33-41-58)83(4,5)6)60-44-45-65-72(50-60)89(59-42-34-54(35-43-59)84(7,8)9)71-26-20-27-74-79(71)87(65)66-51-73(90-68-46-36-55(85(10,11)12)48-63(68)64-49-56(86(13,14)15)37-47-69(64)90)78-61-22-16-18-24-67(61)91(80(78)81(66)92-74)70-25-21-29-76-77(70)62-23-17-19-28-75(62)93-76/h16-51H,1-15H3.

What are the key properties of N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine has a molecular weight of 1229.50 g/mol, XLogP of 22.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,21-tris(4-tert-butylphenyl)-12-dibenzothiophen-1-yl-4-(3,6-ditert-butylcarbazol-9-yl)-15-oxa-12,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 176627028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).