11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile

C176H121B3N4S6 — CID 159990040

About 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile

11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 159990040) has the molecular formula C176H121B3N4S6 and a molecular weight of 2516.77 g/mol. Its IUPAC name is 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile
• PubChem CID: 159990040
• Molecular Formula: C176H121B3N4S6
• Molecular Weight: 2516.77 g/mol
• Exact Mass: 2514.82
• IUPAC Name: 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)Sc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)c1cc(-c2cc3c4c(c2)Sc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.N#Cc1cc(-c2cc3c4c(c2)Sc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C60H44BNS2.C59H42BNS2.C57H35BN2S2/c1-60(2,3)43-34-40(33-42(35-43)58-49-27-15-13-25-47(49)57(39-19-7-4-8-20-39)48-26-14-16-28-50(48)58)41-36-55-59-56(37-41)64-54-38-46(31-32-52(54)61(59)51-29-17-18-30-53(51)63-55)62(44-21-9-5-10-22-44)45-23-11-6-12-24-45;1-38(2)40-32-41(34-43(33-40)58-49-26-14-12-24-47(49)57(39-18-6-3-7-19-39)48-25-13-15-27-50(48)58)42-35-55-59-56(36-42)63-54-37-46(30-31-52(54)60(59)51-28-16-17-29-53(51)62-55)61(44-20-8-4-9-21-44)45-22-10-5-11-23-45;59-36-37-30-39(32-41(31-37)56-47-24-12-10-22-45(47)55(38-16-4-1-5-17-38)46-23-11-13-25-48(46)56)40-33-53-57-54(34-40)62-52-35-44(28-29-50(52)58(57)49-26-14-15-27-51(49)61-53)60(42-18-6-2-7-19-42)43-20-8-3-9-21-43/h4-38H,1-3H3;3-38H,1-2H3;1-35H
• InChIKey: OGVJJLSIZVZNKA-UHFFFAOYSA-N
• XLogP: 44.02
• TPSA: 33.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2516.77
LogP ≤ 5	44.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile?

The IUPAC name of 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile (CID 159990040) is 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile.

What is the SMILES notation for 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile?

The canonical SMILES for 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile is CC(C)(C)c1cc(-c2cc3c4c(c2)Sc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.CC(C)c1cc(-c2cc3c4c(c2)Sc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.N#Cc1cc(-c2cc3c4c(c2)Sc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccccc2S3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.

What is the InChIKey of 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile?

The InChIKey is OGVJJLSIZVZNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44BNS2.C59H42BNS2.C57H35BN2S2/c1-60(2,3)43-34-40(33-42(35-43)58-49-27-15-13-25-47(49)57(39-19-7-4-8-20-39)48-26-14-16-28-50(48)58)41-36-55-59-56(37-41)64-54-38-46(31-32-52(54)61(59)51-29-17-18-30-53(51)63-55)62(44-21-9-5-10-22-44)45-23-11-6-12-24-45;1-38(2)40-32-41(34-43(33-40)58-49-26-14-12-24-47(49)57(39-18-6-3-7-19-39)48-25-13-15-27-50(48)58)42-35-55-59-56(36-42)63-54-37-46(30-31-52(54)60(59)51-28-16-17-29-53(51)62-55)61(44-20-8-4-9-21-44)45-22-10-5-11-23-45;59-36-37-30-39(32-41(31-37)56-47-24-12-10-22-45(47)55(38-16-4-1-5-17-38)46-23-11-13-25-48(46)56)40-33-53-57-54(34-40)62-52-35-44(28-29-50(52)58(57)49-26-14-15-27-51(49)61-53)60(42-18-6-2-7-19-42)43-20-8-3-9-21-43/h4-38H,1-3H3;3-38H,1-2H3;1-35H.

What are the key properties of 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile?

11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile has a molecular weight of 2516.77 g/mol, XLogP of 44.02, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 159990040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).