11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine

C98H91BN4O2 — CID 177067565

About 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine

11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine (PubChem CID 177067565) has the molecular formula C98H91BN4O2 and a molecular weight of 1367.64 g/mol. Its IUPAC name is 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine
• PubChem CID: 177067565
• Molecular Formula: C98H91BN4O2
• Molecular Weight: 1367.64 g/mol
• Exact Mass: 1366.72
• IUPAC Name: 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)ccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2c(-c3ccccc3)ccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C98H91BN4O2/c1-94(2,3)64-34-42-69(43-35-64)100(70-44-36-65(37-45-70)95(4,5)6)73-50-54-79-81(60-73)102(92-75(62-26-18-16-19-27-62)52-56-87-89(92)77-30-22-24-32-85(77)104-87)83-58-68(98(13,14)15)59-84-91(83)99(79)80-55-51-74(101(71-46-38-66(39-47-71)96(7,8)9)72-48-40-67(41-49-72)97(10,11)12)61-82(80)103(84)93-76(63-28-20-17-21-29-63)53-57-88-90(93)78-31-23-25-33-86(78)105-88/h16-61H,1-15H3
• InChIKey: HZBQDZIVWXZHHD-UHFFFAOYSA-N
• XLogP: 26.33
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1367.64
LogP ≤ 5	26.33
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 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine?

The IUPAC name of 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine (CID 177067565) is 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine.

What is the SMILES notation for 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine?

The canonical SMILES for 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)ccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2c(-c3ccccc3)ccc3oc4ccccc4c23)cc1.

What is the InChIKey of 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine?

The InChIKey is HZBQDZIVWXZHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H91BN4O2/c1-94(2,3)64-34-42-69(43-35-64)100(70-44-36-65(37-45-70)95(4,5)6)73-50-54-79-81(60-73)102(92-75(62-26-18-16-19-27-62)52-56-87-89(92)77-30-22-24-32-85(77)104-87)83-58-68(98(13,14)15)59-84-91(83)99(79)80-55-51-74(101(71-46-38-66(39-47-71)96(7,8)9)72-48-40-67(41-49-72)97(10,11)12)61-82(80)103(84)93-76(63-28-20-17-21-29-63)53-57-88-90(93)78-31-23-25-33-86(78)105-88/h16-61H,1-15H3.

What are the key properties of 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine?

11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine has a molecular weight of 1367.64 g/mol, XLogP of 26.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2-phenyldibenzofuran-1-yl)-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-nonaene-5,17-diamine is sourced from PubChem (CID 177067565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).