15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C94H89N3O2 — CID 163807288

IUPAC15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C5CCCC5)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1
InChIInChI=1S/C94H89N3O2/c1-90(2,3)63-39-49-71(50-40-63)95(72-51-41-64(42-52-72)91(4,5)6)73-57-47-68(48-58-73)94(67-37-35-62(36-38-67)61-25-19-20-26-61)78-60-81(97(70-29-17-14-18-30-70)75-55-45-66(46-56-75)93(10,11)12)88-85(77-32-22-24-34-83(77)98-88)86(78)87-79(94)59-80(84-76-31-21-23-33-82(76)99-89(84)87)96(69-27-15-13-16-28-69)74-53-43-65(44-54-74)92(7,8)9/h13-18,21-24,27-61H,19-20,25-26H2,1-12H3
InChIKeyQTFKHGVNLPRUDC-UHFFFAOYSA-N
MW1292.76 g/mol
LogP27.11
Rot. Bonds12

About 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163807288) has the molecular formula C94H89N3O2 and a molecular weight of 1292.76 g/mol. Its IUPAC name is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

Compound Name15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
PubChem CID163807288
Molecular FormulaC94H89N3O2
Molecular Weight1292.76 g/mol
Exact Mass1291.70
IUPAC Name15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C5CCCC5)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1
InChIInChI=1S/C94H89N3O2/c1-90(2,3)63-39-49-71(50-40-63)95(72-51-41-64(42-52-72)91(4,5)6)73-57-47-68(48-58-73)94(67-37-35-62(36-38-67)61-25-19-20-26-61)78-60-81(97(70-29-17-14-18-30-70)75-55-45-66(46-56-75)93(10,11)12)88-85(77-32-22-24-34-83(77)98-88)86(78)87-79(94)59-80(84-76-31-21-23-33-82(76)99-89(84)87)96(69-27-15-13-16-28-69)74-53-43-65(44-54-74)92(7,8)9/h13-18,21-24,27-61H,19-20,25-26H2,1-12H3
InChIKeyQTFKHGVNLPRUDC-UHFFFAOYSA-N
XLogP27.11
TPSA36.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.76
LogP ≤ 527.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine with MolForge

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Related Compounds

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-15-(4-trimethylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[4-(4-trimethylsilyl-N-(4-trimethylsilylphenyl)anilino)phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163446461
12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163806295
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-diphenyl-15-(4-triphenylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163807289
15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163558695
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163583264
15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163963037
12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
CID 162712140
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-1-yl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163462608
15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-1-yl-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163605294
7-[4-[bis(4-tert-butylphenyl)-methylsilyl]phenyl]-5-N,9-N,7-tris(4-tert-butylphenyl)-5-N,9-N-diphenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 163567021
15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-10,10-dimethyl-12-N,18-N-diphenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163638141
14-(8-tert-butyldibenzofuran-2-yl)-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 163491808

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163807288) is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.
What is the SMILES notation for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The canonical SMILES for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C5CCCC5)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1.
What is the InChIKey of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The InChIKey is QTFKHGVNLPRUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H89N3O2/c1-90(2,3)63-39-49-71(50-40-63)95(72-51-41-64(42-52-72)91(4,5)6)73-57-47-68(48-58-73)94(67-37-35-62(36-38-67)61-25-19-20-26-61)78-60-81(97(70-29-17-14-18-30-70)75-55-45-66(46-56-75)93(10,11)12)88-85(77-32-22-24-34-83(77)98-88)86(78)87-79(94)59-80(84-76-31-21-23-33-82(76)99-89(84)87)96(69-27-15-13-16-28-69)74-53-43-65(44-54-74)92(7,8)9/h13-18,21-24,27-61H,19-20,25-26H2,1-12H3.
What are the key properties of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1292.76 g/mol, XLogP of 27.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163807288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).