N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine

C46H39NO2 — CID 129130326

IUPACN-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)CCC3)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C3(C)C)cc1
InChIInChI=1S/C46H39NO2/c1-45(2,3)29-18-21-30(22-19-29)47(31-20-17-27-11-10-12-28(27)25-31)37-26-36-42(44-40(37)34-14-7-9-16-39(34)49-44)41-35(46(36,4)5)24-23-33-32-13-6-8-15-38(32)48-43(33)41/h6-9,13-26H,10-12H2,1-5H3
InChIKeyZIVPFPSPJXUMJR-UHFFFAOYSA-N
MW637.82 g/mol
LogP13.05
Rot. Bonds3

About N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine

N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine (PubChem CID 129130326) has the molecular formula C46H39NO2 and a molecular weight of 637.82 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine
PubChem CID129130326
Molecular FormulaC46H39NO2
Molecular Weight637.82 g/mol
Exact Mass637.30
IUPAC NameN-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)CCC3)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C3(C)C)cc1
InChIInChI=1S/C46H39NO2/c1-45(2,3)29-18-21-30(22-19-29)47(31-20-17-27-11-10-12-28(27)25-31)37-26-36-42(44-40(37)34-14-7-9-16-39(34)49-44)41-35(46(36,4)5)24-23-33-32-13-6-8-15-38(32)48-43(33)41/h6-9,13-26H,10-12H2,1-5H3
InChIKeyZIVPFPSPJXUMJR-UHFFFAOYSA-N
XLogP13.05
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-N-(15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-yl)-9-phenylcarbazol-2-amine
CID 163432599
N-(2,3-dihydro-1H-inden-5-yl)-N-(4-ethylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-amine
CID 146645656
18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-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 168728825
6-N,6-N,31-N,31-N-tetrakis(4-tert-butylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,8,10,12,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561474
N,N-bis(4-tert-butylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,22,24-dodecaene-15,9'-fluorene]-18-amine;N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine;N-(4-tert-butylphenyl)-15,15-dimethyl-N-(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine;N-(15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-yl)-N-(4-ethylphenyl)-5-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)pyridin-2-amine
CID 159979969
N-(4-tert-butylphenyl)-N-(14,14-dimethyl-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-17-yl)-14,14-dimethyl-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-17-amine
CID 155088963
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 118688084
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
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-(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
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-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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine (CID 129130326) is N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)CCC3)c2cc3c(c4oc5ccccc5c24)-c2c(ccc4c2oc2ccccc24)C3(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine?
The InChIKey is ZIVPFPSPJXUMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39NO2/c1-45(2,3)29-18-21-30(22-19-29)47(31-20-17-27-11-10-12-28(27)25-31)37-26-36-42(44-40(37)34-14-7-9-16-39(34)49-44)41-35(46(36,4)5)24-23-33-32-13-6-8-15-38(32)48-43(33)41/h6-9,13-26H,10-12H2,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine?
N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine has a molecular weight of 637.82 g/mol, XLogP of 13.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(2,3-dihydro-1H-inden-5-yl)-15,15-dimethyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine is sourced from PubChem (CID 129130326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).