23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine

C86H75BN4 — CID 177106787

About 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine

23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine (PubChem CID 177106787) has the molecular formula C86H75BN4 and a molecular weight of 1175.39 g/mol. Its IUPAC name is 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine.

Molecular Properties

• Compound Name: 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine
• PubChem CID: 177106787
• Molecular Formula: C86H75BN4
• Molecular Weight: 1175.39 g/mol
• Exact Mass: 1174.61
• IUPAC Name: 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c4c2-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc4ccccc4c4c5c6ccccc6ccc5n-3c24)cc1
• InChI: InChI=1S/C86H75BN4/c1-83(2,3)56-31-39-60(40-32-56)88(61-41-33-57(34-42-61)84(4,5)6)72-51-73(89(62-43-35-58(36-44-62)85(7,8)9)63-45-37-59(38-46-63)86(10,11)12)82-78-81(72)90-70-47-29-52-21-13-17-25-64(52)74(70)76-66-27-19-15-23-54(66)49-68(79(76)90)87(78)69-50-55-24-16-20-28-67(55)77-75-65-26-18-14-22-53(65)30-48-71(75)91(82)80(69)77/h13-51H,1-12H3
• InChIKey: GFQFOHWRJRCUJD-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.39
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine?

The IUPAC name of 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine (CID 177106787) is 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine.

What is the SMILES notation for 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine?

The canonical SMILES for 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c4c2-n2c5ccc6ccccc6c5c5c6ccccc6cc(c52)B4c2cc4ccccc4c4c5c6ccccc6ccc5n-3c24)cc1.

What is the InChIKey of 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine?

The InChIKey is GFQFOHWRJRCUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H75BN4/c1-83(2,3)56-31-39-60(40-32-56)88(61-41-33-57(34-42-61)84(4,5)6)72-51-73(89(62-43-35-58(36-44-62)85(7,8)9)63-45-37-59(38-46-63)86(10,11)12)82-78-81(72)90-70-47-29-52-21-13-17-25-64(52)74(70)76-66-27-19-15-23-54(66)49-68(79(76)90)87(78)69-50-55-24-16-20-28-67(55)77-75-65-26-18-14-22-53(65)30-48-71(75)91(82)80(69)77/h13-51H,1-12H3.

What are the key properties of 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine?

23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine has a molecular weight of 1175.39 g/mol, XLogP of 21.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-N,23-N,25-N,25-N-tetrakis(4-tert-butylphenyl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22(47),23,25,28(37),29,31,33,35,38(48),39,41,43,45-tricosaene-23,25-diamine is sourced from PubChem (CID 177106787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).