3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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

C207H140B3N7O6 — CID 159524806

About 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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

3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 159524806) has the molecular formula C207H140B3N7O6 and a molecular weight of 2853.88 g/mol. Its IUPAC name is 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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: 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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: 159524806
• Molecular Formula: C207H140B3N7O6
• Molecular Weight: 2853.88 g/mol
• Exact Mass: 2852.11
• IUPAC Name: 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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: CC(C)(C)c1cc(-c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.N#Cc1cc(-c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2O4)cc1
• InChI: InChI=1S/C72H53BN2O2.C69H44BN3O2.C66H43BN2O2/c1-72(2,3)52-42-49(41-51(43-52)70-61-35-21-19-33-59(61)69(48-23-9-4-10-24-48)60-34-20-22-36-62(60)70)50-44-67-71-68(45-50)77-66-47-58(75(55-29-15-7-16-30-55)56-31-17-8-18-32-56)38-40-64(66)73(71)63-39-37-57(46-65(63)76-67)74(53-25-11-5-12-26-53)54-27-13-6-14-28-54;71-45-46-38-48(40-50(39-46)68-59-32-18-16-30-57(59)67(47-20-6-1-7-21-47)58-31-17-19-33-60(58)68)49-41-65-69-66(42-49)75-64-44-56(73(53-26-12-4-13-27-53)54-28-14-5-15-29-54)35-37-62(64)70(69)61-36-34-55(43-63(61)74-65)72(51-22-8-2-9-23-51)52-24-10-3-11-25-52;1-5-21-48(22-6-1)68(49-23-7-2-8-24-49)52-35-37-58-60(42-52)70-62-40-47(65-56-31-17-15-29-54(56)64(55-30-16-18-32-57(55)65)46-34-33-44-19-13-14-20-45(44)39-46)41-63-66(62)67(58)59-38-36-53(43-61(59)71-63)69(50-25-9-3-10-26-50)51-27-11-4-12-28-51/h4-47H,1-3H3;1-44H;1-43H
• InChIKey: MCGDYERHNBIKBR-UHFFFAOYSA-N
• XLogP: 50.64
• TPSA: 98.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2853.88
LogP ≤ 5	50.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 159524806) is 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 CC(C)(C)c1cc(-c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.N#Cc1cc(-c2cc3c4c(c2)Oc2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccc(N(c4ccccc4)c4ccccc4)cc2O3)cc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2O4)cc1.

What is the InChIKey of 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 MCGDYERHNBIKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H53BN2O2.C69H44BN3O2.C66H43BN2O2/c1-72(2,3)52-42-49(41-51(43-52)70-61-35-21-19-33-59(61)69(48-23-9-4-10-24-48)60-34-20-22-36-62(60)70)50-44-67-71-68(45-50)77-66-47-58(75(55-29-15-7-16-30-55)56-31-17-8-18-32-56)38-40-64(66)73(71)63-39-37-57(46-65(63)76-67)74(53-25-11-5-12-26-53)54-27-13-6-14-28-54;71-45-46-38-48(40-50(39-46)68-59-32-18-16-30-57(59)67(47-20-6-1-7-21-47)58-31-17-19-33-60(58)68)49-41-65-69-66(42-49)75-64-44-56(73(53-26-12-4-13-27-53)54-28-14-5-15-29-54)35-37-62(64)70(69)61-36-34-55(43-63(61)74-65)72(51-22-8-2-9-23-51)52-24-10-3-11-25-52;1-5-21-48(22-6-1)68(49-23-7-2-8-24-49)52-35-37-58-60(42-52)70-62-40-47(65-56-31-17-15-29-54(56)64(55-30-16-18-32-57(55)65)46-34-33-44-19-13-14-20-45(44)39-46)41-63-66(62)67(58)59-38-36-53(43-61(59)71-63)69(50-25-9-3-10-26-50)51-27-11-4-12-28-51/h4-47H,1-3H3;1-44H;1-43H.

What are the key properties of 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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?

3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 2853.88 g/mol, XLogP of 50.64, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,17-bis(N-phenylanilino)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile;11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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-(10-naphthalen-2-ylanthracen-9-yl)-5-N,5-N,17-N,17-N-tetraphenyl-8,14-dioxa-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 159524806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).