4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene

C50H50N2 — CID 145474703

IUPAC4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene
SMILESCc1c2cccc1-c1cc(C(C)(C)C)ccc1Cc1ccc(C(C)(C)C)cc1-c1cc(cc(C(C)(C)C)c1)-c1ccc3ccc4ccc-2nc4c3n1
InChIInChI=1S/C50H50N2/c1-30-40-12-11-13-41(30)45-23-19-32-15-14-31-18-22-44(51-46(31)47(32)52-45)36-25-35(26-39(27-36)50(8,9)10)42-28-37(48(2,3)4)20-16-33(42)24-34-17-21-38(29-43(34)40)49(5,6)7/h11-23,25-29H,24H2,1-10H3
InChIKeyLZIPFKZYDRHRKB-UHFFFAOYSA-N
MW678.96 g/mol
LogP13.56
Rot. Bonds

About 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene

4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene (PubChem CID 145474703) has the molecular formula C50H50N2 and a molecular weight of 678.96 g/mol. Its IUPAC name is 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene.

Molecular Properties

Compound Name4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene
PubChem CID145474703
Molecular FormulaC50H50N2
Molecular Weight678.96 g/mol
Exact Mass678.40
IUPAC Name4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene
SMILESCc1c2cccc1-c1cc(C(C)(C)C)ccc1Cc1ccc(C(C)(C)C)cc1-c1cc(cc(C(C)(C)C)c1)-c1ccc3ccc4ccc-2nc4c3n1
InChIInChI=1S/C50H50N2/c1-30-40-12-11-13-41(30)45-23-19-32-15-14-31-18-22-44(51-46(31)47(32)52-45)36-25-35(26-39(27-36)50(8,9)10)42-28-37(48(2,3)4)20-16-33(42)24-34-17-21-38(29-43(34)40)49(5,6)7/h11-23,25-29H,24H2,1-10H3
InChIKeyLZIPFKZYDRHRKB-UHFFFAOYSA-N
XLogP13.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene with MolForge

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Related Compounds

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4-tert-butyl-2-[9-[5-tert-butyl-3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxyphenyl]-1,10-phenanthrolin-2-yl]-6-(5-tert-butyl-2-hydroxyphenyl)phenol
CID 135961667
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802
2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
CID 59010486
5,11,17,23,29-pentatert-butyl-35-[9-(5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrahydroxy-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl)-1,10-phenanthrolin-2-yl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34-tetrol
CID 102352828
2-fluoro-9-[3-[9-[3-(9-fluoro-1,10-phenanthrolin-2-yl)phenyl]-5,6-dihydro-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
CID 118422713
3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463218
2,6-ditert-butyl-9H-fluorene;dichlorotitanium
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CID 135961661
2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 144635240
2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline
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Frequently Asked Questions

What is the IUPAC name of 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene?
The IUPAC name of 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene (CID 145474703) is 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene.
What is the SMILES notation for 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene?
The canonical SMILES for 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene is Cc1c2cccc1-c1cc(C(C)(C)C)ccc1Cc1ccc(C(C)(C)C)cc1-c1cc(cc(C(C)(C)C)c1)-c1ccc3ccc4ccc-2nc4c3n1.
What is the InChIKey of 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene?
The InChIKey is LZIPFKZYDRHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2/c1-30-40-12-11-13-41(30)45-23-19-32-15-14-31-18-22-44(51-46(31)47(32)52-45)36-25-35(26-39(27-36)50(8,9)10)42-28-37(48(2,3)4)20-16-33(42)24-34-17-21-38(29-43(34)40)49(5,6)7/h11-23,25-29H,24H2,1-10H3.
What are the key properties of 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene?
4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene has a molecular weight of 678.96 g/mol, XLogP of 13.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,17-tritert-butyl-38-methyl-34,37-diazaoctacyclo[23.8.4.12,6.120,24.07,12.014,19.028,36.031,35]nonatriaconta-1(34),2(39),3,5,7(12),8,10,14(19),15,17,20,22,24(38),25(37),26,28(36),29,31(35),32-nonadecaene is sourced from PubChem (CID 145474703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).