28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine

C96H66B2N4S2 — CID 164832753

About 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine

28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine (PubChem CID 164832753) has the molecular formula C96H66B2N4S2 and a molecular weight of 1361.37 g/mol. Its IUPAC name is 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine.

Molecular Properties

• Compound Name: 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine
• PubChem CID: 164832753
• Molecular Formula: C96H66B2N4S2
• Molecular Weight: 1361.37 g/mol
• Exact Mass: 1360.49
• IUPAC Name: 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine
• SMILES: C1=C2C3B(c4ccccc4N2c2ccccc2)c2cc4c(cc2N(c2ccccc2-c2ccccc2)C3C=C1N(c1ccc(-c2ccccc2)cc1)c1ccccc1-c1ccccc1)Sc1cc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)cc2c1B4c1ccccc1S2
• InChI: InChI=1S/C96H66B2N4S2/c1-7-29-65(30-8-1)67-51-55-73(56-52-67)99(84-46-24-19-41-77(84)69-33-11-3-12-34-69)75-59-89-95-90(60-75)102(86-48-26-21-43-79(86)71-37-15-5-16-38-71)88-64-92-83(63-82(88)97(95)80-44-22-27-49-87(80)101(89)72-39-17-6-18-40-72)98-81-45-23-28-50-91(81)103-93-61-76(62-94(104-92)96(93)98)100(74-57-53-68(54-58-74)66-31-9-2-10-32-66)85-47-25-20-42-78(85)70-35-13-4-14-36-70/h1-64,90,95H
• InChIKey: LZFQCGPGKNXKBU-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.37
LogP ≤ 5	22.21
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 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine?

The IUPAC name of 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine (CID 164832753) is 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine.

What is the SMILES notation for 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine?

The canonical SMILES for 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine is C1=C2C3B(c4ccccc4N2c2ccccc2)c2cc4c(cc2N(c2ccccc2-c2ccccc2)C3C=C1N(c1ccc(-c2ccccc2)cc1)c1ccccc1-c1ccccc1)Sc1cc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)cc2c1B4c1ccccc1S2.

What is the InChIKey of 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine?

The InChIKey is LZFQCGPGKNXKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H66B2N4S2/c1-7-29-65(30-8-1)67-51-55-73(56-52-67)99(84-46-24-19-41-77(84)69-33-11-3-12-34-69)75-59-89-95-90(60-75)102(86-48-26-21-43-79(86)71-37-15-5-16-38-71)88-64-92-83(63-82(88)97(95)80-44-22-27-49-87(80)101(89)72-39-17-6-18-40-72)98-81-45-23-28-50-91(81)103-93-61-76(62-94(104-92)96(93)98)100(74-57-53-68(54-58-74)66-31-9-2-10-32-66)85-47-25-20-42-78(85)70-35-13-4-14-36-70/h1-64,90,95H.

What are the key properties of 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine?

28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine has a molecular weight of 1361.37 g/mol, XLogP of 22.21, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 28-phenyl-15-N,25-N,22-tris(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-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),14,16,19,24,26,29,31,33-tetradecaene-15,25-diamine is sourced from PubChem (CID 164832753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).