17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C104H77BN4O — CID 168725863

About 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 168725863) has the molecular formula C104H77BN4O and a molecular weight of 1409.60 g/mol. Its IUPAC name is 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 168725863
• Molecular Formula: C104H77BN4O
• Molecular Weight: 1409.60 g/mol
• Exact Mass: 1408.62
• IUPAC Name: 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2B3c2ccc(-c3ccc5c(c3)c3cccc6c7ccccc7n5c63)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C104H77BN4O/c1-103(2,3)78-41-45-80(46-42-78)106(81-47-43-79(44-48-81)104(4,5)6)82-49-51-92-96(65-82)108(84-58-75(68-28-15-9-16-29-68)55-76(59-84)69-30-17-10-18-31-69)98-64-77(71-40-53-100-90(61-71)86-33-20-22-37-99(86)110-100)63-97-101(98)105(92)91-50-38-72(70-39-52-94-89(60-70)88-35-23-34-87-85-32-19-21-36-93(85)109(94)102(87)88)62-95(91)107(97)83-56-73(66-24-11-7-12-25-66)54-74(57-83)67-26-13-8-14-27-67/h7-65H,1-6H3
• InChIKey: GDMAFWGLPRQIRR-UHFFFAOYSA-N
• XLogP: 26.89
• TPSA: 27.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.60
LogP ≤ 5	26.89
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 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 168725863) is 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-c4ccc5oc6ccccc6c5c4)cc4c2B3c2ccc(-c3ccc5c(c3)c3cccc6c7ccccc7n5c63)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.

What is the InChIKey of 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is GDMAFWGLPRQIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H77BN4O/c1-103(2,3)78-41-45-80(46-42-78)106(81-47-43-79(44-48-81)104(4,5)6)82-49-51-92-96(65-82)108(84-58-75(68-28-15-9-16-29-68)55-76(59-84)69-30-17-10-18-31-69)98-64-77(71-40-53-100-90(61-71)86-33-20-22-37-99(86)110-100)63-97-101(98)105(92)91-50-38-72(70-39-52-94-89(60-70)88-35-23-34-87-85-32-19-21-36-93(85)109(94)102(87)88)62-95(91)107(97)83-56-73(66-24-11-7-12-25-66)54-74(57-83)67-26-13-8-14-27-67/h7-65H,1-6H3.

What are the key properties of 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 1409.60 g/mol, XLogP of 26.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 168725863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).