10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C40H18O4 — CID 59147754

IUPAC10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESc1cc2ccc3oc4cccc5cc(-c6cc7cccc8oc9ccc%10cccc%11oc6c(c78)-c9c%10%11)c6oc(c1)c2c3-c6c54
InChIInChI=1S/C40H18O4/c1-5-19-13-15-29-35-31(19)27(11-1)43-39-23(17-21-7-3-9-25(41-29)33(21)37(35)39)24-18-22-8-4-10-26-34(22)38-36-30(42-26)16-14-20-6-2-12-28(32(20)36)44-40(24)38/h1-18H
InChIKeyQXFVVCBJINMGFO-UHFFFAOYSA-N
MW562.58 g/mol
LogP12.04
Rot. Bonds1

About 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 59147754) has the molecular formula C40H18O4 and a molecular weight of 562.58 g/mol. Its IUPAC name is 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID59147754
Molecular FormulaC40H18O4
Molecular Weight562.58 g/mol
Exact Mass562.12
IUPAC Name10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESc1cc2ccc3oc4cccc5cc(-c6cc7cccc8oc9ccc%10cccc%11oc6c(c78)-c9c%10%11)c6oc(c1)c2c3-c6c54
InChIInChI=1S/C40H18O4/c1-5-19-13-15-29-35-31(19)27(11-1)43-39-23(17-21-7-3-9-25(41-29)33(21)37(35)39)24-18-22-8-4-10-26-34(22)38-36-30(42-26)16-14-20-6-2-12-28(32(20)36)44-40(24)38/h1-18H
InChIKeyQXFVVCBJINMGFO-UHFFFAOYSA-N
XLogP12.04
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

6-[10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)anthracen-9-yl]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 59147750
2-[10-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)anthracen-9-yl]dibenzofuran
CID 167411828
11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
CID 164845553
11-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147676477
11-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9,17-dioxahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 164818106
4-(10-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177264880
10-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 134487523
5-naphthalen-1-yl-14-[(14-naphthalen-1-yl-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)oxy]-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 59147686
2-(9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaen-11-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 164845700
11-anthracen-9-ylnaphtho[2,1-b][1]benzofuran
CID 170209534
16-[10-[10-(20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaen-16-yl)anthracen-9-yl]anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene
CID 154595896
27-oxaoctacyclo[17.7.1.04,25.07,24.010,23.013,22.016,21.020,26]heptacosa-1(26),2,4(25),5,7(24),8,10(23),11,13(22),14,16(21),17,19-tridecaene
CID 177472934

Frequently Asked Questions

What is the IUPAC name of 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 59147754) is 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is c1cc2ccc3oc4cccc5cc(-c6cc7cccc8oc9ccc%10cccc%11oc6c(c78)-c9c%10%11)c6oc(c1)c2c3-c6c54.
What is the InChIKey of 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is QXFVVCBJINMGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18O4/c1-5-19-13-15-29-35-31(19)27(11-1)43-39-23(17-21-7-3-9-25(41-29)33(21)37(35)39)24-18-22-8-4-10-26-34(22)38-36-30(42-26)16-14-20-6-2-12-28(32(20)36)44-40(24)38/h1-18H.
What are the key properties of 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 562.58 g/mol, XLogP of 12.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-10-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 59147754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).