4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene

C36H24N2O — CID 171043605

IUPAC4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene
SMILESCc1cc2c3cc(c(C)cn3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc4c(n1)c2oc34
InChIInChI=1S/C36H24N2O/c1-21-20-37-33-19-31(21)28-12-5-10-26(18-28)24-8-3-7-23(16-24)25-9-4-11-27(17-25)29-13-6-14-30-34-36(39-35(29)30)32(33)15-22(2)38-34/h3-20H,1-2H3
InChIKeyPQOFBPNBLOUMFK-UHFFFAOYSA-N
MW500.60 g/mol
LogP9.88
Rot. Bonds

About 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene

4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene (PubChem CID 171043605) has the molecular formula C36H24N2O and a molecular weight of 500.60 g/mol. Its IUPAC name is 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene.

Molecular Properties

Compound Name4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene
PubChem CID171043605
Molecular FormulaC36H24N2O
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Name4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene
SMILESCc1cc2c3cc(c(C)cn3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc4c(n1)c2oc34
InChIInChI=1S/C36H24N2O/c1-21-20-37-33-19-31(21)28-12-5-10-26(18-28)24-8-3-7-23(16-24)25-9-4-11-27(17-25)29-13-6-14-30-34-36(39-35(29)30)32(33)15-22(2)38-34/h3-20H,1-2H3
InChIKeyPQOFBPNBLOUMFK-UHFFFAOYSA-N
XLogP9.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene with MolForge

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Related Compounds

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CID 171043815
13,16,18-trimethyl-8-oxa-16-azoniaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9,11,13,15,17,19(37),20,22,24(36),25,27,29(35),30(34),31-octadecaene
CID 171043595
14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140827793
4-methylbenzo[g][1,3]benzoxazol-2-amine
CID 126618076
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline
CID 157100700
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene
CID 177109326
10,14-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 169260861
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Frequently Asked Questions

What is the IUPAC name of 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene?
The IUPAC name of 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene (CID 171043605) is 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene.
What is the SMILES notation for 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene?
The canonical SMILES for 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene is Cc1cc2c3cc(c(C)cn3)c3cccc(c3)c3cccc(c3)c3cccc(c3)c3cccc4c(n1)c2oc34.
What is the InChIKey of 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene?
The InChIKey is PQOFBPNBLOUMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O/c1-21-20-37-33-19-31(21)28-12-5-10-26(18-28)24-8-3-7-23(16-24)25-9-4-11-27(17-25)29-13-6-14-30-34-36(39-35(29)30)32(33)15-22(2)38-34/h3-20H,1-2H3.
What are the key properties of 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene?
4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene has a molecular weight of 500.60 g/mol, XLogP of 9.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,31-dimethyl-8-oxa-5,33-diazaoctacyclo[28.3.1.115,19.120,24.125,29.02,7.06,10.09,14]heptatriaconta-1(33),2(7),3,5,9(14),10,12,15,17,19(37),20(36),21,23,25(35),26,28,30(34),31-octadecaene is sourced from PubChem (CID 171043605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).