18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine

C78H52B2F4N6 — CID 171608830

About 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine

18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine (PubChem CID 171608830) has the molecular formula C78H52B2F4N6 and a molecular weight of 1170.93 g/mol. Its IUPAC name is 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine
• PubChem CID: 171608830
• Molecular Formula: C78H52B2F4N6
• Molecular Weight: 1170.93 g/mol
• Exact Mass: 1170.44
• IUPAC Name: 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine
• SMILES: Fc1cccc(F)c1N1C2=CC(N(c3ccccc3)c3ccccc3)=CC3C2B(c2cc4c(cc21)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1)c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C78H52B2F4N6/c81-63-39-23-40-64(82)77(63)89-69-50-70-62(49-61(69)79-59-37-19-21-43-67(59)87(55-33-15-5-16-34-55)71-45-57(47-73(89)75(71)79)85(51-25-7-1-8-26-51)52-27-9-2-10-28-52)80-60-38-20-22-44-68(60)88(56-35-17-6-18-36-56)72-46-58(86(53-29-11-3-12-30-53)54-31-13-4-14-32-54)48-74(76(72)80)90(70)78-65(83)41-24-42-66(78)84/h1-50,71,75H
• InChIKey: AJTQNAJNWYBOMF-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.93
LogP ≤ 5	17.07
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 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

The IUPAC name of 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine (CID 171608830) is 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine.

What is the SMILES notation for 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

The canonical SMILES for 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine is Fc1cccc(F)c1N1C2=CC(N(c3ccccc3)c3ccccc3)=CC3C2B(c2cc4c(cc21)N(c1c(F)cccc1F)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1)c1ccccc1N3c1ccccc1.

What is the InChIKey of 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

The InChIKey is AJTQNAJNWYBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52B2F4N6/c81-63-39-23-40-64(82)77(63)89-69-50-70-62(49-61(69)79-59-37-19-21-43-67(59)87(55-33-15-5-16-34-55)71-45-57(47-73(89)75(71)79)85(51-25-7-1-8-26-51)52-27-9-2-10-28-52)80-60-38-20-22-44-68(60)88(56-35-17-6-18-36-56)72-46-58(86(53-29-11-3-12-30-53)54-31-13-4-14-32-54)48-74(76(72)80)90(70)78-65(83)41-24-42-66(78)84/h1-50,71,75H.

What are the key properties of 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine has a molecular weight of 1170.93 g/mol, XLogP of 17.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18,22-bis(2,6-difluorophenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine is sourced from PubChem (CID 171608830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).