18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine

C88H67B2N5 — CID 174083937

About 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine

18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine (PubChem CID 174083937) has the molecular formula C88H67B2N5 and a molecular weight of 1216.16 g/mol. Its IUPAC name is 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine.

Molecular Properties

• Compound Name: 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine
• PubChem CID: 174083937
• Molecular Formula: C88H67B2N5
• Molecular Weight: 1216.16 g/mol
• Exact Mass: 1215.56
• IUPAC Name: 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc(NC3CC4CC(C3)C3CC3C4)cc3c2B5c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C88H67B2N5/c1-7-26-58(27-8-1)68-38-23-39-69(59-28-9-2-10-29-59)87(68)94-78-45-22-20-43-74(78)89-75-55-76-82(56-81(75)93(67-36-17-6-18-37-67)79-46-25-47-80(94)85(79)89)95(88-70(60-30-11-3-12-31-60)40-24-41-71(88)61-32-13-4-14-33-61)84-54-65(91-64-50-57-48-62(51-64)72-52-63(72)49-57)53-83-86(84)90(76)73-42-19-21-44-77(73)92(83)66-34-15-5-16-35-66/h1-47,53-57,62-64,72,91H,48-52H2
• InChIKey: PWUNLTUESPUEQB-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 24.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.16
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?

The IUPAC name of 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine (CID 174083937) is 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine.

What is the SMILES notation for 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?

The canonical SMILES for 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc(NC3CC4CC(C3)C3CC3C4)cc3c2B5c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?

The InChIKey is PWUNLTUESPUEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H67B2N5/c1-7-26-58(27-8-1)68-38-23-39-69(59-28-9-2-10-29-59)87(68)94-78-45-22-20-43-74(78)89-75-55-76-82(56-81(75)93(67-36-17-6-18-37-67)79-46-25-47-80(94)85(79)89)95(88-70(60-30-11-3-12-31-60)40-24-41-71(88)61-32-13-4-14-33-61)84-54-65(91-64-50-57-48-62(51-64)72-52-63(72)49-57)53-83-86(84)90(76)73-42-19-21-44-77(73)92(83)66-34-15-5-16-35-66/h1-47,53-57,62-64,72,91H,48-52H2.

What are the key properties of 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?

18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine has a molecular weight of 1216.16 g/mol, XLogP of 18.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28-bis(2,6-diphenylphenyl)-12,22-diphenyl-N-(8-tricyclo[4.3.1.02,4]decanyl)-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-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine is sourced from PubChem (CID 174083937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).