3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene

C62H37BN2 — CID 171751014

About 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene

3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene (PubChem CID 171751014) has the molecular formula C62H37BN2 and a molecular weight of 831.87 g/mol. Its IUPAC name is 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
• PubChem CID: 171751014
• Molecular Formula: C62H37BN2
• Molecular Weight: 831.87 g/mol
• Exact Mass: 831.37
• IUPAC Name: 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
• SMILES: [2H]c1c([2H])c([2H])c2c3c(cc([2H])c2c1[2H])B1c2c(cccc2N3c2cccc3c4ccccc4c4ccccc4c23)N(c2ccc3c4ccccc4c4ccccc4c3c2)c2c1c([2H])c([2H])c1c([2H])c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C62H37BN2/c1-3-17-41-38(15-1)31-35-54-61(41)64(40-33-34-50-45-21-6-5-19-43(45)44-20-8-10-25-49(44)53(50)37-40)57-29-14-30-58-60(57)63(54)55-36-32-39-16-2-4-18-42(39)62(55)65(58)56-28-13-27-52-48-23-9-7-22-46(48)47-24-11-12-26-51(47)59(52)56/h1-37H/i1D,2D,3D,4D,15D,16D,17D,18D,31D,32D,35D
• InChIKey: MAUFXJGEPIQFQE-GKCBSVQXSA-N
• XLogP: 14.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.87
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

The IUPAC name of 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene (CID 171751014) is 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

The canonical SMILES for 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene is [2H]c1c([2H])c([2H])c2c3c(cc([2H])c2c1[2H])B1c2c(cccc2N3c2cccc3c4ccccc4c4ccccc4c23)N(c2ccc3c4ccccc4c4ccccc4c3c2)c2c1c([2H])c([2H])c1c([2H])c([2H])c([2H])c([2H])c21.

What is the InChIKey of 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

The InChIKey is MAUFXJGEPIQFQE-GKCBSVQXSA-N. The full InChI is InChI=1S/C62H37BN2/c1-3-17-41-38(15-1)31-35-54-61(41)64(40-33-34-50-45-21-6-5-19-43(45)44-20-8-10-25-49(44)53(50)37-40)57-29-14-30-58-60(57)63(54)55-36-32-39-16-2-4-18-42(39)62(55)65(58)56-28-13-27-52-48-23-9-7-22-46(48)47-24-11-12-26-51(47)59(52)56/h1-37H/i1D,2D,3D,4D,15D,16D,17D,18D,31D,32D,35D.

What are the key properties of 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene?

3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene has a molecular weight of 831.87 g/mol, XLogP of 14.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 171751014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).