About 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine
9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine (PubChem CID 174045853) has the molecular formula C121H108B2N10
and a molecular weight of 1723.89 g/mol. Its IUPAC name is 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine.
Frequently Asked Questions
What is the IUPAC name of 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine?
The IUPAC name of 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine (CID 174045853) is 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine.
What is the SMILES notation for 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine?
The canonical SMILES for 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine is Cc1cc2c3c(c1)C(C)(C)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)n1c2ccccc2nc1n3-c1ccc(CC(C)(C)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccccc5)c5ccccc5)ccc2B4c2ccc4c(nc5n(-c6ccccc6)c6ccc(C(C)(C)C)cc6n45)c2N3c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine?
The InChIKey is QTKZKCDGDWVDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H108B2N10/c1-76-66-94-110-108(67-76)128(87-55-48-78(49-56-87)116(2,3)4)104-74-107-106(73-99(104)123(110)97-62-60-91(72-93(97)120(94,13)14)127(84-38-26-19-27-39-84)85-40-28-20-29-41-85)131(114-124-100-44-32-33-45-101(100)132(107)114)89-53-46-77(47-54-89)75-119(11,12)81-68-95-111-109(70-81)129(88-57-50-79(51-58-88)117(5,6)7)113-98(122(111)96-61-59-90(71-92(96)121(95,15)16)126(82-34-22-17-23-35-82)83-36-24-18-25-37-83)63-65-103-112(113)125-115-130(86-42-30-21-31-43-86)102-64-52-80(118(8,9)10)69-105(102)133(103)115/h17-74H,75H2,1-16H3.
What are the key properties of 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine?
9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine has a molecular weight of 1723.89 g/mol, XLogP of 26.71, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-18-(4-tert-butylphenyl)-21-[1-[4-[18-(4-tert-butylphenyl)-21,24,24-trimethyl-27-(N-phenylanilino)-5,7,14,18-tetraza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.08,13.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25(30),26,28-tridecaen-5-yl]phenyl]-2-methylpropan-2-yl]-24,24-dimethyl-N,N,13-triphenyl-6,13,15,18-tetraza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.07,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(12),8,10,14,19,21,23(31),25(30),26,28-tridecaen-27-amine is sourced from PubChem (CID 174045853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).