12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene

C97H87B3F4N6O2S2 — CID 101449329

About 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene

12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene (PubChem CID 101449329) has the molecular formula C97H87B3F4N6O2S2 and a molecular weight of 1541.36 g/mol. Its IUPAC name is 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene.

Molecular Properties

• Compound Name: 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
• PubChem CID: 101449329
• Molecular Formula: C97H87B3F4N6O2S2
• Molecular Weight: 1541.36 g/mol
• Exact Mass: 1540.65
• IUPAC Name: 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
• SMILES: CCC1=C(C)C2=C(c3ccc(C#Cc4ccc(C#C[B-]5(C#Cc6ccc(C#Cc7ccc(C8=C9C(C)=C(CC)C(C)=[N+]9[B-](F)(F)n9c(C)c(CC)c(C)c98)cc7)cc6)n6c(c7ccc(OC)cc7c6-c6ccc(CC)s6)C=C6c7ccc(OC)cc7C(c7ccc(CC)s7)=[N+]65)cc4)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
• InChI: InChI=1S/C97H87B3F4N6O2S2/c1-17-76-45-49-88(113-76)96-84-55-74(111-15)43-47-82(84)86-57-87-83-48-44-75(112-16)56-85(83)97(89-50-46-77(18-2)114-89)110(87)98(109(86)96,53-51-70-31-27-66(28-32-70)23-25-68-35-39-72(40-36-68)90-92-58(7)78(19-3)62(11)105(92)99(101,102)106-63(12)79(20-4)59(8)93(90)106)54-52-71-33-29-67(30-34-71)24-26-69-37-41-73(42-38-69)91-94-60(9)80(21-5)64(13)107(94)100(103,104)108-65(14)81(22-6)61(10)95(91)108/h27-50,55-57H,17-22H2,1-16H3
• InChIKey: VTUDMZQQWCTDSB-UHFFFAOYSA-N
• XLogP: 21.60
• TPSA: 42.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1541.36
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?

The IUPAC name of 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene (CID 101449329) is 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene.

What is the SMILES notation for 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?

The canonical SMILES for 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene is CCC1=C(C)C2=C(c3ccc(C#Cc4ccc(C#C[B-]5(C#Cc6ccc(C#Cc7ccc(C8=C9C(C)=C(CC)C(C)=[N+]9[B-](F)(F)n9c(C)c(CC)c(C)c98)cc7)cc6)n6c(c7ccc(OC)cc7c6-c6ccc(CC)s6)C=C6c7ccc(OC)cc7C(c7ccc(CC)s7)=[N+]65)cc4)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.

What is the InChIKey of 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?

The InChIKey is VTUDMZQQWCTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H87B3F4N6O2S2/c1-17-76-45-49-88(113-76)96-84-55-74(111-15)43-47-82(84)86-57-87-83-48-44-75(112-16)56-85(83)97(89-50-46-77(18-2)114-89)110(87)98(109(86)96,53-51-70-31-27-66(28-32-70)23-25-68-35-39-72(40-36-68)90-92-58(7)78(19-3)62(11)105(92)99(101,102)106-63(12)79(20-4)59(8)93(90)106)54-52-71-33-29-67(30-34-71)24-26-69-37-41-73(42-38-69)91-94-60(9)80(21-5)64(13)107(94)100(103,104)108-65(14)81(22-6)61(10)95(91)108/h27-50,55-57H,17-22H2,1-16H3.

What are the key properties of 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene?

12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene has a molecular weight of 1541.36 g/mol, XLogP of 21.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-bis[2-[4-[2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]ethynyl]phenyl]ethynyl]-10,14-bis(5-ethylthiophen-2-yl)-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene is sourced from PubChem (CID 101449329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).