18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C85H58B2N4S2 — CID 167586919

About 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 167586919) has the molecular formula C85H58B2N4S2 and a molecular weight of 1221.19 g/mol. Its IUPAC name is 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 167586919
• Molecular Formula: C85H58B2N4S2
• Molecular Weight: 1221.19 g/mol
• Exact Mass: 1220.43
• IUPAC Name: 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: Cc1cccc(-c2ccccc2)c1N1c2cc3c(cc2B2c4ccccc4Sc4cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)S3
• InChI: InChI=1S/C85H58B2N4S2/c1-57-26-24-41-70(61-31-12-4-13-32-61)85(57)91-76-56-80-74(86-71-42-20-22-44-75(71)90(65-38-18-7-19-39-65)77-51-68(53-82(93-80)83(77)86)88(63-34-14-5-15-35-63)64-36-16-6-17-37-64)55-73(76)87-72-43-21-23-45-79(72)92-81-54-69(52-78(91)84(81)87)89(66-48-46-60(47-49-66)58-27-8-2-9-28-58)67-40-25-33-62(50-67)59-29-10-3-11-30-59/h2-56H,1H3
• InChIKey: NCSSCIRBBOBFOB-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.19
LogP ≤ 5	19.46
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-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 167586919) is 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is Cc1cccc(-c2ccccc2)c1N1c2cc3c(cc2B2c4ccccc4Sc4cc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)S3.

What is the InChIKey of 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is NCSSCIRBBOBFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H58B2N4S2/c1-57-26-24-41-70(61-31-12-4-13-32-61)85(57)91-76-56-80-74(86-71-42-20-22-44-75(71)90(65-38-18-7-19-39-65)77-51-68(53-82(93-80)83(77)86)88(63-34-14-5-15-35-63)64-36-16-6-17-37-64)55-73(76)87-72-43-21-23-45-79(72)92-81-54-69(52-78(91)84(81)87)89(66-48-46-60(47-49-66)58-27-8-2-9-28-58)67-40-25-33-62(50-67)59-29-10-3-11-30-59/h2-56H,1H3.

What are the key properties of 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1221.19 g/mol, XLogP of 19.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-methyl-6-phenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12,22-dithia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 167586919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).