Question 1

What is the IUPAC name of 11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+))?

Accepted Answer

The IUPAC name of 11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+)) (CID 177058512) is 11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+)).

Question 2

What is the SMILES notation for 11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+))?

Accepted Answer

The canonical SMILES for 11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+)) is [CH2-]c1cc(C2CCCC2)cc2c1N(c1[c-]cc(C(C)(C)C)c[c-]1)c1c([CH2-])c(C(C)(C)C)cc3c1B2c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1.[Cd+2].[Cd+2].

Question 3

What is the InChIKey of 11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+))?

Accepted Answer

The InChIKey is YZKWXRNULFDDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H80BN3O.2Cd/c1-52-47-57(54-23-18-19-24-54)48-71-77(52)87(63-42-35-59(36-43-63)81(6,7)8)78-53(2)69(83(12,13)14)51-74-76(78)84(71)70-45-44-64(50-73(70)86(74)62-38-31-56(32-39-62)65-28-22-29-67-66-27-20-21-30-75(66)88-79(65)67)85(61-40-33-58(34-41-61)80(3,4)5)72-46-37-60(82(9,10)11)49-68(72)55-25-16-15-17-26-55;;/h15-17,20-22,25-41,44-51,54H,1-2,18-19,23-24H2,3-14H3;;/q-4;2*+2.

Question 4

What are the key properties of 11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+))?

Accepted Answer

11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+)) has a molecular weight of 1371.21 g/mol, XLogP of 21.28, 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-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+)) is sourced from PubChem (CID 177058512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+))
PubChem CID	177058512
Molecular Formula	C83H80BCd2N3O
Molecular Weight	1371.21 g/mol
Exact Mass	1373.45
IUPAC Name	11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+))
SMILES	[CH2-]c1cc(C2CCCC2)cc2c1N(c1[c-]cc(C(C)(C)C)c[c-]1)c1c([CH2-])c(C(C)(C)C)cc3c1B2c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1.[Cd+2].[Cd+2]
InChI	InChI=1S/C83H80BN3O.2Cd/c1-52-47-57(54-23-18-19-24-54)48-71-77(52)87(63-42-35-59(36-43-63)81(6,7)8)78-53(2)69(83(12,13)14)51-74-76(78)84(71)70-45-44-64(50-73(70)86(74)62-38-31-56(32-39-62)65-28-22-29-67-66-27-20-21-30-75(66)88-79(65)67)85(61-40-33-58(34-41-61)80(3,4)5)72-46-37-60(82(9,10)11)49-68(72)55-25-16-15-17-26-55;;/h15-17,20-22,25-41,44-51,54H,1-2,18-19,23-24H2,3-14H3;;/q-4;2*+2
InChIKey	YZKWXRNULFDDQF-UHFFFAOYSA-N
XLogP	21.28
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	90
Complexity	—

Rule	Value
MW ≤ 500	1371.21
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

11-tert-butyl-14-(4-tert-butylbenzene-2,6-diid-1-yl)-N-(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-18-cyclopentyl-8-(4-dibenzofuran-4-ylphenyl)-12,16-dimethanidyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine;bis(cadmium(2+))

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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