Question 1

What is the IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane?

Accepted Answer

The IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane (CID 158472768) is 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane.

Question 2

What is the SMILES notation for 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane?

Accepted Answer

The canonical SMILES for 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane is C.C.CC(C)(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cccc(N(c3ccc(C4CCCCC4)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.CC(C)(C)c1ccc(N2c3ccc(C4CCCCC4)cc3B3c4cc(C5CCCCC5)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1.

Question 3

What is the InChIKey of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane?

Accepted Answer

The InChIKey is HGNZVZXXJUJUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57BN2.C50H59ClN2.2CH4/c1-49(2,3)38-22-26-40(27-23-38)52-44-30-20-36(34-14-9-7-10-15-34)32-42(44)51-43-33-37(35-16-11-8-12-17-35)21-31-45(43)53(47-19-13-18-46(52)48(47)51)41-28-24-39(25-29-41)50(4,5)6;1-49(2,3)40-24-32-44(33-25-40)52(42-28-20-38(21-29-42)36-14-9-7-10-15-36)46-18-13-19-47(48(46)51)53(45-34-26-41(27-35-45)50(4,5)6)43-30-22-39(23-31-43)37-16-11-8-12-17-37;;/h13,18-35H,7-12,14-17H2,1-6H3;13,18-37H,7-12,14-17H2,1-6H3;2*1H4.

Question 4

What are the key properties of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane?

Accepted Answer

1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane has a molecular weight of 1452.41 g/mol, XLogP of 29.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane is sourced from PubChem (CID 158472768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane
PubChem CID	158472768
Molecular Formula	C102H124BClN4
Molecular Weight	1452.41 g/mol
Exact Mass	1450.96
IUPAC Name	1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane
SMILES	C.C.CC(C)(C)c1ccc(N(c2ccc(C3CCCCC3)cc2)c2cccc(N(c3ccc(C4CCCCC4)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.CC(C)(C)c1ccc(N2c3ccc(C4CCCCC4)cc3B3c4cc(C5CCCCC5)ccc4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
InChI	InChI=1S/C50H57BN2.C50H59ClN2.2CH4/c1-49(2,3)38-22-26-40(27-23-38)52-44-30-20-36(34-14-9-7-10-15-34)32-42(44)51-43-33-37(35-16-11-8-12-17-35)21-31-45(43)53(47-19-13-18-46(52)48(47)51)41-28-24-39(25-29-41)50(4,5)6;1-49(2,3)40-24-32-44(33-25-40)52(42-28-20-38(21-29-42)36-14-9-7-10-15-36)46-18-13-19-47(48(46)51)53(45-34-26-41(27-35-45)50(4,5)6)43-30-22-39(23-31-43)37-16-11-8-12-17-37;;/h13,18-35H,7-12,14-17H2,1-6H3;13,18-37H,7-12,14-17H2,1-6H3;2*1H4
InChIKey	HGNZVZXXJUJUBC-UHFFFAOYSA-N
XLogP	29.70
TPSA	12.96 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	108
Complexity	—

Rule	Value
MW ≤ 500	1452.41
LogP ≤ 5	29.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane

About 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-cyclohexylphenyl)benzene-1,3-diamine;8,14-bis(4-tert-butylphenyl)-4,18-dicyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;methane with MolForge

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