7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine

C79H57B2N7 — CID 169021285

About 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine

7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine (PubChem CID 169021285) has the molecular formula C79H57B2N7 and a molecular weight of 1174.29 g/mol. Its IUPAC name is 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine
• PubChem CID: 169021285
• Molecular Formula: C79H57B2N7
• Molecular Weight: 1174.29 g/mol
• Exact Mass: 1173.79
• IUPAC Name: 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine
• SMILES: [2H]c1c([2H])c([2H])c(CN2c3cc4c(cc3B3c5c2cc(N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc5N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c23)B2c3c(cc(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc3N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c32)N4Cc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C79H57B2N7/c1-9-29-56(30-10-1)54-83-71-52-72-68(51-67(71)80-65-45-25-27-47-69(65)87(62-41-21-7-22-42-62)75-50-64(49-73(83)77(75)80)85(58-33-13-3-14-34-58)59-35-15-4-16-36-59)81-66-46-26-28-48-70(66)88(63-43-23-8-24-44-63)79-78(81)74(84(72)55-57-31-11-2-12-32-57)53-76(82-79)86(60-37-17-5-18-38-60)61-39-19-6-20-40-61/h1-53H,54-55H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D
• InChIKey: DIISSALSGKNZIC-BZYCMNASSA-N
• XLogP: 15.92
• TPSA: 32.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.29
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine?

The IUPAC name of 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine (CID 169021285) is 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine.

What is the SMILES notation for 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine?

The canonical SMILES for 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine is [2H]c1c([2H])c([2H])c(CN2c3cc4c(cc3B3c5c2cc(N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc5N(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c23)B2c3c(cc(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])nc3N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c32)N4Cc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine?

The InChIKey is DIISSALSGKNZIC-BZYCMNASSA-N. The full InChI is InChI=1S/C79H57B2N7/c1-9-29-56(30-10-1)54-83-71-52-72-68(51-67(71)80-65-45-25-27-47-69(65)87(62-41-21-7-22-42-62)75-50-64(49-73(83)77(75)80)85(58-33-13-3-14-34-58)59-35-15-4-16-36-59)81-66-46-26-28-48-70(66)88(63-43-23-8-24-44-63)79-78(81)74(84(72)55-57-31-11-2-12-32-57)53-76(82-79)86(60-37-17-5-18-38-60)61-39-19-6-20-40-61/h1-53H,54-55H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D.

What are the key properties of 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine?

7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine has a molecular weight of 1174.29 g/mol, XLogP of 15.92, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8,9,10,30,31,32,33-octadeuterio-15-N,15-N,25-N,25-N,12,28-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18,22-bis[(2,3,4,5,6-pentadeuteriophenyl)methyl]-12,14,18,22,28-pentaza-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-pentadecaene-15,25-diamine is sourced from PubChem (CID 169021285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).