N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine

C98H70BN3O4 — CID 152948155

About N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine

N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine (PubChem CID 152948155) has the molecular formula C98H70BN3O4 and a molecular weight of 1364.47 g/mol. Its IUPAC name is N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine.

Molecular Properties

• Compound Name: N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine
• PubChem CID: 152948155
• Molecular Formula: C98H70BN3O4
• Molecular Weight: 1364.47 g/mol
• Exact Mass: 1363.55
• IUPAC Name: N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine
• SMILES: CC(C)(C)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)N(c2cccc(-c5cccc6c5oc5ccccc56)c2)c2cc(-c5cccc6c5oc5ccccc56)ccc2B4c2ccc(-c4cccc5c4oc4ccccc45)cc2N3c2cccc(-c3cccc4c3oc3ccccc34)c2)c1
• InChI: InChI=1S/C98H70BN3O4/c1-97(2,3)63-25-17-29-67(55-63)100(68-30-18-26-64(56-68)98(4,5)6)69-57-86-92-87(58-69)102(66-28-16-24-60(52-66)71-36-20-40-79-75-32-8-12-44-89(75)104-94(71)79)85-54-62(73-38-22-42-81-77-34-10-14-46-91(77)106-96(73)81)48-50-83(85)99(92)82-49-47-61(72-37-21-41-80-76-33-9-13-45-90(76)105-95(72)80)53-84(82)101(86)65-27-15-23-59(51-65)70-35-19-39-78-74-31-7-11-43-88(74)103-93(70)78/h7-58H,1-6H3
• InChIKey: UODUUYOLZQROEU-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 62.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1364.47
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine?

The IUPAC name of N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine (CID 152948155) is N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine.

What is the SMILES notation for N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine?

The canonical SMILES for N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine is CC(C)(C)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)N(c2cccc(-c5cccc6c5oc5ccccc56)c2)c2cc(-c5cccc6c5oc5ccccc56)ccc2B4c2ccc(-c4cccc5c4oc4ccccc45)cc2N3c2cccc(-c3cccc4c3oc3ccccc34)c2)c1.

What is the InChIKey of N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine?

The InChIKey is UODUUYOLZQROEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H70BN3O4/c1-97(2,3)63-25-17-29-67(55-63)100(68-30-18-26-64(56-68)98(4,5)6)69-57-86-92-87(58-69)102(66-28-16-24-60(52-66)71-36-20-40-79-75-32-8-12-44-89(75)104-94(71)79)85-54-62(73-38-22-42-81-77-34-10-14-46-91(77)106-96(73)81)48-50-83(85)99(92)82-49-47-61(72-37-21-41-80-76-33-9-13-45-90(76)105-95(72)80)53-84(82)101(86)65-27-15-23-59(51-65)70-35-19-39-78-74-31-7-11-43-88(74)103-93(70)78/h7-58H,1-6H3.

What are the key properties of N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine?

N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine has a molecular weight of 1364.47 g/mol, XLogP of 26.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-tert-butylphenyl)-5,17-di(dibenzofuran-4-yl)-8,14-bis(3-dibenzofuran-4-ylphenyl)-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-11-amine is sourced from PubChem (CID 152948155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).