Question 1

What is the IUPAC name of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]?

Accepted Answer

The IUPAC name of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene] (CID 171596419) is 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene].

Question 2

What is the SMILES notation for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]?

Accepted Answer

The canonical SMILES for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene] is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cccc(C(C)(C)C)c2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1.

Question 3

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]?

Accepted Answer

The InChIKey is OPSUZNSAYUFUBZ-NGSAWSIJSA-N. The full InChI is InChI=1S/C87H83BN2O/c1-82(2,3)58-40-35-54(36-41-58)66-49-61(85(10,11)12)50-67(55-37-42-59(43-38-55)83(4,5)6)81(66)90-76-48-57(56-25-24-26-60(47-56)84(7,8)9)39-45-73(76)88-72-46-44-63(89-74-31-20-16-27-64(74)65-28-17-21-32-75(65)89)53-70(72)87(71-51-62(86(13,14)15)52-77(90)80(71)88)68-29-18-22-33-78(68)91-79-34-23-19-30-69(79)87/h16-53H,1-15H3/i16D,17D,20D,21D,27D,28D,31D,32D.

Question 4

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]?

Accepted Answer

11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene] has a molecular weight of 1191.49 g/mol, XLogP of 21.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene] is sourced from PubChem (CID 171596419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]
PubChem CID	171596419
Molecular Formula	C87H83BN2O
Molecular Weight	1191.49 g/mol
Exact Mass	1190.71
IUPAC Name	11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]
SMILES	[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cccc(C(C)(C)C)c2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C87H83BN2O/c1-82(2,3)58-40-35-54(36-41-58)66-49-61(85(10,11)12)50-67(55-37-42-59(43-38-55)83(4,5)6)81(66)90-76-48-57(56-25-24-26-60(47-56)84(7,8)9)39-45-73(76)88-72-46-44-63(89-74-31-20-16-27-64(74)65-28-17-21-32-75(65)89)53-70(72)87(71-51-62(86(13,14)15)52-77(90)80(71)88)68-29-18-22-33-78(68)91-79-34-23-19-30-69(79)87/h16-53H,1-15H3/i16D,17D,20D,21D,27D,28D,31D,32D
InChIKey	OPSUZNSAYUFUBZ-NGSAWSIJSA-N
XLogP	21.37
TPSA	17.40 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	91
Complexity	—

Rule	Value
MW ≤ 500	1191.49
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]

About 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene]

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-xanthene] with MolForge

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