Question 1

What is the IUPAC name of [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane?

Accepted Answer

The IUPAC name of [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane (CID 169076590) is [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane.

Question 2

What is the SMILES notation for [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane?

Accepted Answer

The canonical SMILES for [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc([Si](C)(C)C)cc4)cccc1-c1ccc([Si](C)(C)C)cc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1c(-c2ccc([Si](C)(C)C)cc2)cccc1-c1ccc([Si](C)(C)C)cc1.

Question 3

What is the InChIKey of [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane?

Accepted Answer

The InChIKey is MZNYZHVLHXYUPV-UCBNUKLISA-N. The full InChI is InChI=1S/C110H124BN3Si4/c1-106(2,3)79-48-59-98-94(68-79)93-32-28-29-37-97(93)112(98)84-69-101-103-102(70-84)114(105-91(73-42-53-87(54-43-73)117(22,23)24)35-31-36-92(105)74-44-55-88(56-45-74)118(25,26)27)100-58-47-76(78-62-82(109(10,11)12)67-83(63-78)110(13,14)15)65-96(100)111(103)95-64-75(77-60-80(107(4,5)6)66-81(61-77)108(7,8)9)46-57-99(95)113(101)104-89(71-38-49-85(50-39-71)115(16,17)18)33-30-34-90(104)72-40-51-86(52-41-72)116(19,20)21/h28-70H,1-27H3/i28D,29D,32D,37D.

Question 4

What are the key properties of [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane?

Accepted Answer

[4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane has a molecular weight of 1615.40 g/mol, XLogP of 27.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 169076590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1615.40
LogP ≤ 5	27.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	[4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane
PubChem CID	169076590
Molecular Formula	C110H124BN3Si4
Molecular Weight	1615.40 g/mol
Exact Mass	1613.92
IUPAC Name	[4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane
SMILES	[2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc([Si](C)(C)C)cc4)cccc1-c1ccc([Si](C)(C)C)cc1)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc1N2c1c(-c2ccc([Si](C)(C)C)cc2)cccc1-c1ccc([Si](C)(C)C)cc1
InChI	InChI=1S/C110H124BN3Si4/c1-106(2,3)79-48-59-98-94(68-79)93-32-28-29-37-97(93)112(98)84-69-101-103-102(70-84)114(105-91(73-42-53-87(54-43-73)117(22,23)24)35-31-36-92(105)74-44-55-88(56-45-74)118(25,26)27)100-58-47-76(78-62-82(109(10,11)12)67-83(63-78)110(13,14)15)65-96(100)111(103)95-64-75(77-60-80(107(4,5)6)66-81(61-77)108(7,8)9)46-57-99(95)113(101)104-89(71-38-49-85(50-39-71)115(16,17)18)33-30-34-90(104)72-40-51-86(52-41-72)116(19,20)21/h28-70H,1-27H3/i28D,29D,32D,37D
InChIKey	MZNYZHVLHXYUPV-UCBNUKLISA-N
XLogP	27.54
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	13
Heavy Atoms	118
Complexity	—