8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C119H102B2N4S — CID 174259737

About 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 174259737) has the molecular formula C119H102B2N4S and a molecular weight of 1641.84 g/mol. Its IUPAC name is 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 174259737
• Molecular Formula: C119H102B2N4S
• Molecular Weight: 1641.84 g/mol
• Exact Mass: 1640.80
• IUPAC Name: 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CCCc1ccc(N2c3ccc(CCC)cc3B3c4cc(CCC)ccc4N(c4ccc(-c5ccc6c7ccccc7c7cc(-c8ccc9c%10ccc(-c%11cc(CCC)ccc%11N%11c%12ccc(CCC)cc%12B%12c%13sc%14ccc(CCC)cc%14c%13N(c%13ccc(CCC)cc%13)c%13cccc%11c%13%12)cc%10c%10ccccc%10c9c8)ccc7c6c5)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C119H102B2N4S/c1-8-21-75-36-51-87(52-37-75)122-108-62-41-79(25-12-5)68-104(108)120-105-69-80(26-13-6)42-63-109(105)123(112-33-19-32-111(122)116(112)120)88-55-45-82(46-56-88)83-47-57-94-90-28-15-16-29-91(90)100-73-85(49-59-97(100)101(94)71-83)84-48-58-95-96-60-50-86(74-102(96)93-31-18-17-30-92(93)99(95)72-84)98-66-77(23-10-3)40-61-107(98)125-110-64-43-81(27-14-7)70-106(110)121-117-113(34-20-35-114(117)125)124(89-53-38-76(22-9-2)39-54-89)118-103-67-78(24-11-4)44-65-115(103)126-119(118)121/h15-20,28-74H,8-14,21-27H2,1-7H3
• InChIKey: CKVJCOUGTREXOJ-UHFFFAOYSA-N
• XLogP: 29.65
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1641.84
LogP ≤ 5	29.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 174259737) is 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CCCc1ccc(N2c3ccc(CCC)cc3B3c4cc(CCC)ccc4N(c4ccc(-c5ccc6c7ccccc7c7cc(-c8ccc9c%10ccc(-c%11cc(CCC)ccc%11N%11c%12ccc(CCC)cc%12B%12c%13sc%14ccc(CCC)cc%14c%13N(c%13ccc(CCC)cc%13)c%13cccc%11c%13%12)cc%10c%10ccccc%10c9c8)ccc7c6c5)cc4)c4cccc2c43)cc1.

What is the InChIKey of 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is CKVJCOUGTREXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H102B2N4S/c1-8-21-75-36-51-87(52-37-75)122-108-62-41-79(25-12-5)68-104(108)120-105-69-80(26-13-6)42-63-109(105)123(112-33-19-32-111(122)116(112)120)88-55-45-82(46-56-88)83-47-57-94-90-28-15-16-29-91(90)100-73-85(49-59-97(100)101(94)71-83)84-48-58-95-96-60-50-86(74-102(96)93-31-18-17-30-92(93)99(95)72-84)98-66-77(23-10-3)40-61-107(98)125-110-64-43-81(27-14-7)70-106(110)121-117-113(34-20-35-114(117)125)124(89-53-38-76(22-9-2)39-54-89)118-103-67-78(24-11-4)44-65-115(103)126-119(118)121/h15-20,28-74H,8-14,21-27H2,1-7H3.

What are the key properties of 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 1641.84 g/mol, XLogP of 29.65, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[7-[6-[4-[4,18-dipropyl-14-(4-propylphenyl)-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-nonaen-8-yl]phenyl]triphenylen-2-yl]triphenylen-2-yl]-4-propylphenyl]-4,18-dipropyl-14-(4-propylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 174259737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).