N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine

C58H59BN2O2 — CID 174265826

IUPACN,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5Oc5cccc3c54)c3oc4ccccc4c23)cc1
InChIInChI=1S/C58H59BN2O2/c1-55(2,3)36-20-26-40(27-21-36)60(41-28-22-37(23-29-41)56(4,5)6)46-31-32-48(54-52(46)42-16-13-14-18-49(42)63-54)61-45-30-24-38(57(7,8)9)34-43(45)59-44-35-39(58(10,11)12)25-33-50(44)62-51-19-15-17-47(61)53(51)59/h13-35H,1-12H3
InChIKeyABTGDTNQMBRRCS-UHFFFAOYSA-N
MW826.93 g/mol
LogP14.65
Rot. Bonds4

About N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine

N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine (PubChem CID 174265826) has the molecular formula C58H59BN2O2 and a molecular weight of 826.93 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine
PubChem CID174265826
Molecular FormulaC58H59BN2O2
Molecular Weight826.93 g/mol
Exact Mass826.47
IUPAC NameN,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5Oc5cccc3c54)c3oc4ccccc4c23)cc1
InChIInChI=1S/C58H59BN2O2/c1-55(2,3)36-20-26-40(27-21-36)60(41-28-22-37(23-29-41)56(4,5)6)46-31-32-48(54-52(46)42-16-13-14-18-49(42)63-54)61-45-30-24-38(57(7,8)9)34-43(45)59-44-35-39(58(10,11)12)25-33-50(44)62-51-19-15-17-47(61)53(51)59/h13-35H,1-12H3
InChIKeyABTGDTNQMBRRCS-UHFFFAOYSA-N
XLogP14.65
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine with MolForge

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Related Compounds

N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-2-amine
CID 174265834
N,N-bis(4-tert-butylphenyl)-1-(4,11,18-tritert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-4-amine
CID 174265865
4,18-ditert-butyl-14-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzofuran-1-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-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-nonaen-11-amine
CID 174265879
25-tert-butyl-N,N-bis(4-tert-butylphenyl)-6,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
CID 171448875
25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
CID 171449106
N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine
CID 174265647
18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-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
CID 158571613
4,18-ditert-butyl-14-[2-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)dibenzothiophen-4-yl]-N,N-bis(4-tert-butylphenyl)-8-oxa-14-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-nonaen-11-amine
CID 174265939
N,N-bis(4-tert-butylphenyl)-3-(4,11,18-tritert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzothiophen-1-amine
CID 174265947
9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine
CID 170546686
1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine
CID 174265898
N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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-11-yl)carbazol-1-amine
CID 170546452

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine (CID 174265826) is N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5Oc5cccc3c54)c3oc4ccccc4c23)cc1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine?
The InChIKey is ABTGDTNQMBRRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2O2/c1-55(2,3)36-20-26-40(27-21-36)60(41-28-22-37(23-29-41)56(4,5)6)46-31-32-48(54-52(46)42-16-13-14-18-49(42)63-54)61-45-30-24-38(57(7,8)9)34-43(45)59-44-35-39(58(10,11)12)25-33-50(44)62-51-19-15-17-47(61)53(51)59/h13-35H,1-12H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine?
N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine has a molecular weight of 826.93 g/mol, XLogP of 14.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-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-nonaen-14-yl)dibenzofuran-1-amine is sourced from PubChem (CID 174265826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).