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

C78H84BN3OS — CID 174265939

IUPAC4,18-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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5c2sc2ccccc25)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2O3)cc1
InChIInChI=1S/C78H84BN3OS/c1-73(2,3)49-23-33-55(34-24-49)80(56-35-25-50(26-36-56)74(4,5)6)59-45-62-61-21-19-20-22-70(61)84-72(62)67(47-59)82-65-41-31-53(77(13,14)15)43-63(65)79-64-44-54(78(16,17)18)32-42-68(64)83-69-48-60(46-66(82)71(69)79)81(57-37-27-51(28-38-57)75(7,8)9)58-39-29-52(30-40-58)76(10,11)12/h19-48H,1-18H3
InChIKeyLREPIMMPFXNNOK-UHFFFAOYSA-N
MW1122.43 g/mol
LogP21.18
Rot. Bonds7

About 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

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 (PubChem CID 174265939) has the molecular formula C78H84BN3OS and a molecular weight of 1122.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,18-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
PubChem CID174265939
Molecular FormulaC78H84BN3OS
Molecular Weight1122.43 g/mol
Exact Mass1121.64
IUPAC Name4,18-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
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5c2sc2ccccc25)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2O3)cc1
InChIInChI=1S/C78H84BN3OS/c1-73(2,3)49-23-33-55(34-24-49)80(56-35-25-50(26-36-56)74(4,5)6)59-45-62-61-21-19-20-22-70(61)84-72(62)67(47-59)82-65-41-31-53(77(13,14)15)43-63(65)79-64-44-54(78(16,17)18)32-42-68(64)83-69-48-60(46-66(82)71(69)79)81(57-37-27-51(28-38-57)75(7,8)9)58-39-29-52(30-40-58)76(10,11)12/h19-48H,1-18H3
InChIKeyLREPIMMPFXNNOK-UHFFFAOYSA-N
XLogP21.18
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.43
LogP ≤ 521.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-14-(4-tert-butylphenyl)-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]dibenzothiophen-4-amine
CID 174265598
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
N,N-bis(4-tert-butylphenyl)-9,9-dimethyl-4-(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)fluoren-2-amine
CID 174265709
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
25-methyl-12-N,12-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-10-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2,4,6,8,11,13,16(28),17,19,22(27),23,25-dodecaene-12,18-diamine
CID 171448619
15-benzhydryl-18,22,28-tri(dibenzothiophen-4-yl)-N,N-diphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaen-25-amine
CID 164932282
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
13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine
CID 164961410
N,N-bis(4-tert-butylphenyl)-16-dibenzothiophen-4-yl-5,5,12,12,26,26,33,33-octamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaen-19-amine
CID 167392636

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5c2sc2ccccc25)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2O3)cc1.
What is the InChIKey of 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?
The InChIKey is LREPIMMPFXNNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H84BN3OS/c1-73(2,3)49-23-33-55(34-24-49)80(56-35-25-50(26-36-56)74(4,5)6)59-45-62-61-21-19-20-22-70(61)84-72(62)67(47-59)82-65-41-31-53(77(13,14)15)43-63(65)79-64-44-54(78(16,17)18)32-42-68(64)83-69-48-60(46-66(82)71(69)79)81(57-37-27-51(28-38-57)75(7,8)9)58-39-29-52(30-40-58)76(10,11)12/h19-48H,1-18H3.
What are the key properties of 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?
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 has a molecular weight of 1122.43 g/mol, XLogP of 21.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174265939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).