4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol

C47H40N4O — CID 143828511

IUPAC4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol
SMILESCC(C)(C)c1cc2cc(c1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc2nc5c4n3)C=C1
InChIInChI=1S/C47H40N4O/c1-46(2,3)32-23-30-22-31(24-32)37-16-14-28-12-13-29-15-17-39(51-44(29)43(28)50-37)35-26-33(47(4,5)6)25-34(45(35)52)38-19-21-41(49-38)42(27-10-8-7-9-11-27)40-20-18-36(30)48-40/h7-26,48,52H,1-6H3/b42-41+
InChIKeyXLVJAMOUYRYOHY-WQVHNPAPSA-N
MW676.86 g/mol
LogP12.26
Rot. Bonds1

About 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol

4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol (PubChem CID 143828511) has the molecular formula C47H40N4O and a molecular weight of 676.86 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol.

Molecular Properties

Compound Name4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol
PubChem CID143828511
Molecular FormulaC47H40N4O
Molecular Weight676.86 g/mol
Exact Mass676.32
IUPAC Name4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol
SMILESCC(C)(C)c1cc2cc(c1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc2nc5c4n3)C=C1
InChIInChI=1S/C47H40N4O/c1-46(2,3)32-23-30-22-31(24-32)37-16-14-28-12-13-29-15-17-39(51-44(29)43(28)50-37)35-26-33(47(4,5)6)25-34(45(35)52)38-19-21-41(49-38)42(27-10-8-7-9-11-27)40-20-18-36(30)48-40/h7-26,48,52H,1-6H3/b42-41+
InChIKeyXLVJAMOUYRYOHY-WQVHNPAPSA-N
XLogP12.26
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol with MolForge

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Related Compounds

5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
CID 135978071
4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid
CID 161267087
4,18-ditert-butyl-11-naphthalen-2-yl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol
CID 137043125
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin
CID 136785348
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
CID 101423709
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol?
The IUPAC name of 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol (CID 143828511) is 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol.
What is the SMILES notation for 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol?
The canonical SMILES for 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol is CC(C)(C)c1cc2cc(c1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc2nc5c4n3)C=C1.
What is the InChIKey of 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol?
The InChIKey is XLVJAMOUYRYOHY-WQVHNPAPSA-N. The full InChI is InChI=1S/C47H40N4O/c1-46(2,3)32-23-30-22-31(24-32)37-16-14-28-12-13-29-15-17-39(51-44(29)43(28)50-37)35-26-33(47(4,5)6)25-34(45(35)52)38-19-21-41(49-38)42(27-10-8-7-9-11-27)40-20-18-36(30)48-40/h7-26,48,52H,1-6H3/b42-41+.
What are the key properties of 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol?
4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol has a molecular weight of 676.86 g/mol, XLogP of 12.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol is sourced from PubChem (CID 143828511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).