7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine

C106H72B2N4 — CID 164772401

About 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine

7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine (PubChem CID 164772401) has the molecular formula C106H72B2N4 and a molecular weight of 1423.39 g/mol. Its IUPAC name is 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine.

Molecular Properties

• Compound Name: 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine
• PubChem CID: 164772401
• Molecular Formula: C106H72B2N4
• Molecular Weight: 1423.39 g/mol
• Exact Mass: 1422.59
• IUPAC Name: 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine
• SMILES: c1ccc(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3cc4c(cc32)B(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C106H72B2N4/c1-9-33-73(34-10-1)103-87-49-25-29-53-91(87)105(92-54-30-26-50-88(92)103)75-57-61-83(62-58-75)111-99-69-85(109(79-41-17-5-18-42-79)80-43-19-6-20-44-80)65-67-95(99)107(77-37-13-3-14-38-77)97-71-98-102(72-101(97)111)112(84-63-59-76(60-64-84)106-93-55-31-27-51-89(93)104(74-35-11-2-12-36-74)90-52-28-32-56-94(90)106)100-70-86(66-68-96(100)108(98)78-39-15-4-16-40-78)110(81-45-21-7-22-46-81)82-47-23-8-24-48-82/h1-72H
• InChIKey: CSKMAGJDFCQSHJ-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1423.39
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine?

The IUPAC name of 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine (CID 164772401) is 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine.

What is the SMILES notation for 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine?

The canonical SMILES for 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine is c1ccc(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3N(c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3cc4c(cc32)B(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine?

The InChIKey is CSKMAGJDFCQSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H72B2N4/c1-9-33-73(34-10-1)103-87-49-25-29-53-91(87)105(92-54-30-26-50-88(92)103)75-57-61-83(62-58-75)111-99-69-85(109(79-41-17-5-18-42-79)80-43-19-6-20-44-80)65-67-95(99)107(77-37-13-3-14-38-77)97-71-98-102(72-101(97)111)112(84-63-59-76(60-64-84)106-93-55-31-27-51-89(93)104(74-35-11-2-12-36-74)90-52-28-32-56-94(90)106)100-70-86(66-68-96(100)108(98)78-39-15-4-16-40-78)110(81-45-21-7-22-46-81)82-47-23-8-24-48-82/h1-72H.

What are the key properties of 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine?

7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine has a molecular weight of 1423.39 g/mol, XLogP of 24.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,7-N,19-N,19-N,11,15-hexakis-phenyl-4,22-bis[4-(10-phenylanthracen-9-yl)phenyl]-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene-7,19-diamine is sourced from PubChem (CID 164772401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).