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

C51H44N4O2 — CID 137043125

IUPAC4,18-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
SMILESCC(C)(C)C1=Cc2c(O)c(c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc([nH]3)c(-c3ccc4ccccc4c3)c3ccc2[nH]3)C1
InChIInChI=1S/C51H44N4O2/c1-50(2,3)33-24-35-39-19-21-43(52-39)45(32-14-11-28-9-7-8-10-31(28)23-32)44-22-20-40(53-44)36-25-34(51(4,5)6)27-38(49(36)57)42-18-16-30-13-12-29-15-17-41(37(26-33)48(35)56)54-46(29)47(30)55-42/h7-26,52-53,56-57H,27H2,1-6H3
InChIKeyAJSDDKOJKOPXMV-UHFFFAOYSA-N
MW744.94 g/mol
LogP13.25
Rot. Bonds1

About 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

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 (PubChem CID 137043125) has the molecular formula C51H44N4O2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,18-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
PubChem CID137043125
Molecular FormulaC51H44N4O2
Molecular Weight744.94 g/mol
Exact Mass744.35
IUPAC Name4,18-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
SMILESCC(C)(C)C1=Cc2c(O)c(c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc([nH]3)c(-c3ccc4ccccc4c3)c3ccc2[nH]3)C1
InChIInChI=1S/C51H44N4O2/c1-50(2,3)33-24-35-39-19-21-43(52-39)45(32-14-11-28-9-7-8-10-31(28)23-32)44-22-20-40(53-44)36-25-34(51(4,5)6)27-38(49(36)57)42-18-16-30-13-12-29-15-17-41(37(26-33)48(35)56)54-46(29)47(30)55-42/h7-26,52-53,56-57H,27H2,1-6H3
InChIKeyAJSDDKOJKOPXMV-UHFFFAOYSA-N
XLogP13.25
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 513.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3,6-dinaphthalen-2-yl-9H-carbazole
CID 86019382
2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline
CID 171419045
2-tert-butyl-9,10-dinaphthalen-2-yl-6-phenylanthracene
CID 59342691
CID 88944189
CID 88944189
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
11,24-bis(6-tert-butylnaphthalen-2-yl)-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(29),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28(30)-pentadecaene
CID 171745660
14,29-ditert-butyl-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
CID 10506109
5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin
CID 135802814
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1=Cc2c(O)c(c3ccc4ccc5ccc(nc5c4n3)c3cc(C(C)(C)C)cc(c3O)c3ccc([nH]3)c(-c3ccc4ccccc4c3)c3ccc2[nH]3)C1.
What is the InChIKey of 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?
The InChIKey is AJSDDKOJKOPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4O2/c1-50(2,3)33-24-35-39-19-21-43(52-39)45(32-14-11-28-9-7-8-10-31(28)23-32)44-22-20-40(53-44)36-25-34(51(4,5)6)27-38(49(36)57)42-18-16-30-13-12-29-15-17-41(37(26-33)48(35)56)54-46(29)47(30)55-42/h7-26,52-53,56-57H,27H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 744.94 g/mol, XLogP of 13.25, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137043125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).