Question 1

What is the IUPAC name of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene?

Accepted Answer

The IUPAC name of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene (CID 171423440) is 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene.

Question 2

What is the SMILES notation for 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene?

Accepted Answer

The canonical SMILES for 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene is [2H]c1c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cccc1-c1ccc(C(C)(C)C)cc1.

Question 3

What is the InChIKey of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene?

Accepted Answer

The InChIKey is DEJMXVVSAVDSNA-CVVKIXELSA-N. The full InChI is InChI=1S/C90H75BN4/c1-88(2,3)62-46-42-60(43-47-62)69-36-24-34-67(58-26-12-10-13-27-58)86(69)94-81-56-65(92-77-38-20-16-30-71(77)72-31-17-21-39-78(72)92)50-52-75(81)91-76-53-51-66(93-79-40-22-18-32-73(79)74-33-19-23-41-80(74)93)57-82(76)95(84-55-64(90(7,8)9)54-83(94)85(84)91)87-68(59-28-14-11-15-29-59)35-25-37-70(87)61-44-48-63(49-45-61)89(4,5)6/h10-57H,1-9H3/i16D,17D,18D,19D,20D,21D,22D,23D,30D,31D,32D,33D,38D,39D,40D,41D,50D,51D,52D,53D.

Question 4

What are the key properties of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene?

Accepted Answer

11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene has a molecular weight of 1243.55 g/mol, XLogP of 22.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene is sourced from PubChem (CID 171423440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene
PubChem CID	171423440
Molecular Formula	C90H75BN4
Molecular Weight	1243.55 g/mol
Exact Mass	1242.73
IUPAC Name	11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene
SMILES	[2H]c1c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cccc1-c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C90H75BN4/c1-88(2,3)62-46-42-60(43-47-62)69-36-24-34-67(58-26-12-10-13-27-58)86(69)94-81-56-65(92-77-38-20-16-30-71(77)72-31-17-21-39-78(72)92)50-52-75(81)91-76-53-51-66(93-79-40-22-18-32-73(79)74-33-19-23-41-80(74)93)57-82(76)95(84-55-64(90(7,8)9)54-83(94)85(84)91)87-68(59-28-14-11-15-29-59)35-25-37-70(87)61-44-48-63(49-45-61)89(4,5)6/h10-57H,1-9H3/i16D,17D,18D,19D,20D,21D,22D,23D,30D,31D,32D,33D,38D,39D,40D,41D,50D,51D,52D,53D
InChIKey	DEJMXVVSAVDSNA-CVVKIXELSA-N
XLogP	22.52
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	95
Complexity	—

Rule	Value
MW ≤ 500	1243.55
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene

About 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-nonaene with MolForge

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