22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine

C91H97BN4 — CID 174265350

IUPAC22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc5ccccc5c2B4c2cc(C(C)(C)C)ccc2N3c2cc3c(c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C91H97BN4/c1-85(2,3)59-30-41-65(42-31-59)93(66-43-32-60(33-44-66)86(4,5)6)71-56-80-84-81(57-71)96(77-52-40-64(90(16,17)18)53-76(77)92(84)83-72-26-22-21-25-58(72)29-51-78(83)95(80)69-49-38-63(39-50-69)89(13,14)15)70-54-74-73-27-23-24-28-75(73)91(19,20)82(74)79(55-70)94(67-45-34-61(35-46-67)87(7,8)9)68-47-36-62(37-48-68)88(10,11)12/h21-57H,1-20H3
InChIKeyCUDXDXFSSSWYJI-UHFFFAOYSA-N
MW1257.62 g/mol
LogP23.95
Rot. Bonds8

About 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine

22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine (PubChem CID 174265350) has the molecular formula C91H97BN4 and a molecular weight of 1257.62 g/mol. Its IUPAC name is 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine.

Molecular Properties

Compound Name22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine
PubChem CID174265350
Molecular FormulaC91H97BN4
Molecular Weight1257.62 g/mol
Exact Mass1256.78
IUPAC Name22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc5ccccc5c2B4c2cc(C(C)(C)C)ccc2N3c2cc3c(c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C91H97BN4/c1-85(2,3)59-30-41-65(42-31-59)93(66-43-32-60(33-44-66)86(4,5)6)71-56-80-84-81(57-71)96(77-52-40-64(90(16,17)18)53-76(77)92(84)83-72-26-22-21-25-58(72)29-51-78(83)95(80)69-49-38-63(39-50-69)89(13,14)15)70-54-74-73-27-23-24-28-75(73)91(19,20)82(74)79(55-70)94(67-45-34-61(35-46-67)87(7,8)9)68-47-36-62(37-48-68)88(10,11)12/h21-57H,1-20H3
InChIKeyCUDXDXFSSSWYJI-UHFFFAOYSA-N
XLogP23.95
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.62
LogP ≤ 523.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine with MolForge

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Related Compounds

N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-dibenzofuran-4-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]-9,9-dimethylfluoren-1-amine
CID 174265348
11,18-ditert-butyl-N,N,8-tris(4-tert-butylphenyl)-14-(9,9-dimethylfluoren-2-yl)-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-nonaen-5-amine
CID 171764744
11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-N-phenyl-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-5-amine
CID 171764844
N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-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-nonaen-11-amine
CID 171467109
25-tert-butyl-21-(4-tert-butylphenyl)-5,5-dimethyl-N,N,15-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine;5,5-dimethyl-8-N,8-N,24-N,24-N,15,21-hexakis-phenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;28,28-dimethyl-N,N,12,18-tetraphenyl-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine;5,5-dimethyl-N,N,15,24-tetraphenyl-21-(3-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine
CID 159627492
18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)-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-5-amine
CID 175623789
11,18-ditert-butyl-14-[9,9-dimethyl-1-(4-methyl-N-(4-methylphenyl)anilino)fluoren-3-yl]-N-(4-methylphenyl)-N-naphthalen-2-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-nonaen-5-amine
CID 174265689
18-tert-butyl-14-(3,5-ditert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-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-nonaen-5-amine
CID 175623768
25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-11,11-dimethyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
CID 171448652
18-tert-butyl-14-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-N-phenyl-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-5-amine
CID 175623779
18-tert-butyl-14-(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-5-amine
CID 171764574
11,18-ditert-butyl-N,N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-8,14-bis(9,9-dimethylfluoren-2-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-5-amine
CID 171764841

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine?
The IUPAC name of 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine (CID 174265350) is 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine.
What is the SMILES notation for 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine?
The canonical SMILES for 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc5ccccc5c2B4c2cc(C(C)(C)C)ccc2N3c2cc3c(c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine?
The InChIKey is CUDXDXFSSSWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H97BN4/c1-85(2,3)59-30-41-65(42-31-59)93(66-43-32-60(33-44-66)86(4,5)6)71-56-80-84-81(57-71)96(77-52-40-64(90(16,17)18)53-76(77)92(84)83-72-26-22-21-25-58(72)29-51-78(83)95(80)69-49-38-63(39-50-69)89(13,14)15)70-54-74-73-27-23-24-28-75(73)91(19,20)82(74)79(55-70)94(67-45-34-61(35-46-67)87(7,8)9)68-47-36-62(37-48-68)88(10,11)12/h21-57H,1-20H3.
What are the key properties of 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine?
22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine has a molecular weight of 1257.62 g/mol, XLogP of 23.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-tert-butyl-18-[1-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9,9-dimethylfluoren-3-yl]-N,N,12-tris(4-tert-butylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-15-amine is sourced from PubChem (CID 174265350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).