4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione

C42H20O3 — CID 155404506

IUPAC4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione
SMILESO=c1c2ccccc2c2cc3c(=O)c4cccc(-c5c6c(cc7oc8ccccc8c57)-c5cccc7cccc-6c57)c4c3cc12
InChIInChI=1S/C42H20O3/c43-41-24-11-2-1-10-22(24)29-18-33-30(19-32(29)41)37-27(15-7-16-28(37)42(33)44)40-38-26-14-6-9-21-8-5-13-23(36(21)26)31(38)20-35-39(40)25-12-3-4-17-34(25)45-35/h1-20H
InChIKeyAIQJHWXVODAODR-UHFFFAOYSA-N
MW572.62 g/mol
LogP10.26
Rot. Bonds1

About 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione

4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione (PubChem CID 155404506) has the molecular formula C42H20O3 and a molecular weight of 572.62 g/mol. Its IUPAC name is 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione.

Molecular Properties

Compound Name4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione
PubChem CID155404506
Molecular FormulaC42H20O3
Molecular Weight572.62 g/mol
Exact Mass572.14
IUPAC Name4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione
SMILESO=c1c2ccccc2c2cc3c(=O)c4cccc(-c5c6c(cc7oc8ccccc8c57)-c5cccc7cccc-6c57)c4c3cc12
InChIInChI=1S/C42H20O3/c43-41-24-11-2-1-10-22(24)29-18-33-30(19-32(29)41)37-27(15-7-16-28(37)42(33)44)40-38-26-14-6-9-21-8-5-13-23(36(21)26)31(38)20-35-39(40)25-12-3-4-17-34(25)45-35/h1-20H
InChIKeyAIQJHWXVODAODR-UHFFFAOYSA-N
XLogP10.26
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-[2-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 163862229
2-naphthalen-2-yl-4-[5-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 163928791
2-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-6-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-1,3,5-triazine
CID 166848241
11-(10-naphthalen-1-yl-8-naphtho[3,2-b][1]benzofuran-11-ylanthracen-1-yl)naphtho[2,3-b][1]benzofuran
CID 155334130
2-dibenzofuran-3-ylbenzo[de]isoquinoline-1,3-dione
CID 2876619
30-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-30-azaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2(14),3(11),4,6,8,12,15(20),16,18,21,23,25(29),26-tetradecaene
CID 164840627
2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 163519891
3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 163430381
7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile
CID 155653938
4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene
CID 118564981
1-(10-benzo[f][1]benzofuran-2-ylanthracen-9-yl)dibenzofuran
CID 174306698
2-(4-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazine
CID 163801558

Frequently Asked Questions

What is the IUPAC name of 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione?
The IUPAC name of 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione (CID 155404506) is 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione.
What is the SMILES notation for 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione?
The canonical SMILES for 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione is O=c1c2ccccc2c2cc3c(=O)c4cccc(-c5c6c(cc7oc8ccccc8c57)-c5cccc7cccc-6c57)c4c3cc12.
What is the InChIKey of 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione?
The InChIKey is AIQJHWXVODAODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20O3/c43-41-24-11-2-1-10-22(24)29-18-33-30(19-32(29)41)37-27(15-7-16-28(37)42(33)44)40-38-26-14-6-9-21-8-5-13-23(36(21)26)31(38)20-35-39(40)25-12-3-4-17-34(25)45-35/h1-20H.
What are the key properties of 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione?
4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione has a molecular weight of 572.62 g/mol, XLogP of 10.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)indeno[1,2-b]fluorene-6,12-dione is sourced from PubChem (CID 155404506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).