11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

C81H54BN5 — CID 169027307

About 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 169027307) has the molecular formula C81H54BN5 and a molecular weight of 1108.17 g/mol. Its IUPAC name is 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• PubChem CID: 169027307
• Molecular Formula: C81H54BN5
• Molecular Weight: 1108.17 g/mol
• Exact Mass: 1107.45
• IUPAC Name: 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• SMILES: [C-]#[N+]c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C81H54BN5/c1-83-60-50-57(49-59(51-60)80-71-43-25-23-41-69(71)79(56-27-9-2-10-28-56)70-42-24-26-44-72(70)80)58-52-77-81-78(53-58)87(66-39-21-8-22-40-66)76-55-68(85(63-33-15-5-16-34-63)64-35-17-6-18-36-64)46-48-74(76)82(81)73-47-45-67(54-75(73)86(77)65-37-19-7-20-38-65)84(61-29-11-3-12-30-61)62-31-13-4-14-32-62/h2-55H
• InChIKey: FXWNKGJIZWDDMD-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 17.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.17
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 169027307) is 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is [C-]#[N+]c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2N3c2ccccc2)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The InChIKey is FXWNKGJIZWDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H54BN5/c1-83-60-50-57(49-59(51-60)80-71-43-25-23-41-69(71)79(56-27-9-2-10-28-56)70-42-24-26-44-72(70)80)58-52-77-81-78(53-58)87(66-39-21-8-22-40-66)76-55-68(85(63-33-15-5-16-34-63)64-35-17-6-18-36-64)46-48-74(76)82(81)73-47-45-67(54-75(73)86(77)65-37-19-7-20-38-65)84(61-29-11-3-12-30-61)62-31-13-4-14-32-62/h2-55H.

What are the key properties of 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine has a molecular weight of 1108.17 g/mol, XLogP of 20.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 169027307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).