23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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

C102H60B3F4N7O2 — CID 162713441

About 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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

23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 162713441) has the molecular formula C102H60B3F4N7O2 and a molecular weight of 1524.08 g/mol. Its IUPAC name is 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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: 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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: 162713441
• Molecular Formula: C102H60B3F4N7O2
• Molecular Weight: 1524.08 g/mol
• Exact Mass: 1523.50
• IUPAC Name: 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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(cc2B2c4c1cc(N(c1ccccc1)c1ccccc1)cc4-n1c4ccccc4c4cccc2c41)B1c2cc4c(cc2Oc2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C102H60B3F4N7O2/c106-80-45-25-46-81(107)101(80)115-86-59-92-78(57-76(86)103-74-43-23-41-72-70-39-19-21-49-84(70)113(99(72)74)88-51-67(53-90(115)96(88)103)110(61-27-7-1-8-28-61)62-29-9-2-10-30-62)105-79-58-77-87(60-93(79)118-95-56-69(55-94(117-92)98(95)105)112(65-35-15-5-16-36-65)66-37-17-6-18-38-66)116(102-82(108)47-26-48-83(102)109)91-54-68(111(63-31-11-3-12-32-63)64-33-13-4-14-34-64)52-89-97(91)104(77)75-44-24-42-73-71-40-20-22-50-85(71)114(89)100(73)75/h1-60H
• InChIKey: LCSIHBQSSAPCMR-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 44.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1524.08
LogP ≤ 5	20.80
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 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 162713441) is 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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(cc2B2c4c1cc(N(c1ccccc1)c1ccccc1)cc4-n1c4ccccc4c4cccc2c41)B1c2cc4c(cc2Oc2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 LCSIHBQSSAPCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H60B3F4N7O2/c106-80-45-25-46-81(107)101(80)115-86-59-92-78(57-76(86)103-74-43-23-41-72-70-39-19-21-49-84(70)113(99(72)74)88-51-67(53-90(115)96(88)103)110(61-27-7-1-8-28-61)62-29-9-2-10-30-62)105-79-58-77-87(60-93(79)118-95-56-69(55-94(117-92)98(95)105)112(65-35-15-5-16-36-65)66-37-17-6-18-38-66)116(102-82(108)47-26-48-83(102)109)91-54-68(111(63-31-11-3-12-32-63)64-33-13-4-14-34-64)52-89-97(91)104(77)75-44-24-42-73-71-40-20-22-50-85(71)114(89)100(73)75/h1-60H.

What are the key properties of 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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?

23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 1524.08 g/mol, XLogP of 20.80, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23,37-bis(2,6-difluorophenyl)-20-N,20-N,30-N,30-N,40-N,40-N-hexakis-phenyl-27,33-dioxa-17,23,37,43-tetraza-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 162713441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).