23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine

C108H63B3F6N8O — CID 162713499

About 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine

23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine (PubChem CID 162713499) has the molecular formula C108H63B3F6N8O and a molecular weight of 1635.17 g/mol. Its IUPAC name is 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine.

Molecular Properties

• Compound Name: 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine
• PubChem CID: 162713499
• Molecular Formula: C108H63B3F6N8O
• Molecular Weight: 1635.17 g/mol
• Exact Mass: 1634.53
• IUPAC Name: 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine
• SMILES: Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1cccc4c5ccccc5n-2c14)B1c2c(cc(N(c4ccccc4)c4ccccc4)cc2-n2c4ccccc4c4cccc1c42)N3c1c(F)cccc1F
• InChI: InChI=1S/C108H63B3F6N8O/c112-83-46-25-47-84(113)106(83)123-91-62-92-80(60-79(91)109-77-44-23-42-75-73-40-19-21-52-89(73)121(104(75)77)94-54-70(56-96(123)101(94)109)118(64-28-7-1-8-29-64)65-30-9-2-10-31-65)111-82-61-81-93(63-99(82)126-100-59-72(120(68-36-15-5-16-37-68)69-38-17-6-18-39-69)58-98(103(100)111)124(92)107-85(114)48-26-49-86(107)115)125(108-87(116)50-27-51-88(108)117)97-57-71(119(66-32-11-3-12-33-66)67-34-13-4-14-35-67)55-95-102(97)110(81)78-45-24-43-76-74-41-20-22-53-90(74)122(95)105(76)78/h1-63H
• InChIKey: ZGALNTRWSIBLPR-UHFFFAOYSA-N
• XLogP: 22.76
• TPSA: 38.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1635.17
LogP ≤ 5	22.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine?

The IUPAC name of 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine (CID 162713499) is 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine.

What is the SMILES notation for 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine?

The canonical SMILES for 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine is Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4Oc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1cccc4c5ccccc5n-2c14)B1c2c(cc(N(c4ccccc4)c4ccccc4)cc2-n2c4ccccc4c4cccc1c42)N3c1c(F)cccc1F.

What is the InChIKey of 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine?

The InChIKey is ZGALNTRWSIBLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H63B3F6N8O/c112-83-46-25-47-84(113)106(83)123-91-62-92-80(60-79(91)109-77-44-23-42-75-73-40-19-21-52-89(73)121(104(75)77)94-54-70(56-96(123)101(94)109)118(64-28-7-1-8-29-64)65-30-9-2-10-31-65)111-82-61-81-93(63-99(82)126-100-59-72(120(68-36-15-5-16-37-68)69-38-17-6-18-39-69)58-98(103(100)111)124(92)107-85(114)48-26-49-86(107)115)125(108-87(116)50-27-51-88(108)117)97-57-71(119(66-32-11-3-12-33-66)67-34-13-4-14-35-67)55-95-102(97)110(81)78-45-24-43-76-74-41-20-22-53-90(74)122(95)105(76)78/h1-63H.

What are the key properties of 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine?

23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine has a molecular weight of 1635.17 g/mol, XLogP of 22.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23,33,37-tris(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27-oxa-17,23,33,37,43-pentaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,30,40-triamine is sourced from PubChem (CID 162713499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).