18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene

C48H30O2 — CID 130212354

IUPAC18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
SMILESC1=CCCC(c2ccc(-c3c4ccccc4c(-c4ccc5oc6cc7c(ccc8c9ccccc9oc78)cc6c5c4)c4ccccc34)cc2)=C1
InChIInChI=1S/C48H30O2/c1-2-10-29(11-3-1)30-18-20-31(21-19-30)46-35-13-4-6-15-37(35)47(38-16-7-5-14-36(38)46)33-23-25-44-41(27-33)42-26-32-22-24-39-34-12-8-9-17-43(34)50-48(39)40(32)28-45(42)49-44/h1-2,4-10,12-28H,3,11H2
InChIKeyOVLWRMITSIOCGE-UHFFFAOYSA-N
MW638.77 g/mol
LogP14.01
Rot. Bonds3

About 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene

18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene (PubChem CID 130212354) has the molecular formula C48H30O2 and a molecular weight of 638.77 g/mol. Its IUPAC name is 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene.

Molecular Properties

Compound Name18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
PubChem CID130212354
Molecular FormulaC48H30O2
Molecular Weight638.77 g/mol
Exact Mass638.22
IUPAC Name18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
SMILESC1=CCCC(c2ccc(-c3c4ccccc4c(-c4ccc5oc6cc7c(ccc8c9ccccc9oc78)cc6c5c4)c4ccccc34)cc2)=C1
InChIInChI=1S/C48H30O2/c1-2-10-29(11-3-1)30-18-20-31(21-19-30)46-35-13-4-6-15-37(35)47(38-16-7-5-14-36(38)46)33-23-25-44-41(27-33)42-26-32-22-24-39-34-12-8-9-17-43(34)50-48(39)40(32)28-45(42)49-44/h1-2,4-10,12-28H,3,11H2
InChIKeyOVLWRMITSIOCGE-UHFFFAOYSA-N
XLogP14.01
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene with MolForge

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Related Compounds

6-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163460891
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130225797
7-[10-(4-phenyl-4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212408
7-(10-dibenzofuran-2-ylanthracen-9-yl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130190316
18-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 130213645
7-[7-(10-phenylanthracen-9-yl)dibenzofuran-3-yl]-12,16-dioxahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14,17,19,21,23-undecaene
CID 130185583
2-(3,10-diphenylanthracen-9-yl)dibenzofuran;2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;2-(3-naphthalen-2-yl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;8-(10-naphtho[1,2-b][1]benzofuran-8-yl-2-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 159706352
2-(3,10-diphenylanthracen-9-yl)dibenzofuran;2-(2,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;2-(3-naphthalen-2-yl-10-phenylanthracen-9-yl)dibenzofuran;2-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)dibenzofuran;2-(2-naphthalen-2-yl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;2-(3-naphthalen-2-yl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;8-(10-naphtho[1,2-b][1]benzofuran-8-yl-2-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 167547924
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
2-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-naphthalen-1-yldibenzofuran
CID 166737765
18-[4-(10-dibenzofuran-3-ylanthracen-9-yl)phenyl]-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185542
8-(8-cyclohexa-1,3-dien-1-yldibenzofuran-2-yl)-16-(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 163487092

Frequently Asked Questions

What is the IUPAC name of 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
The IUPAC name of 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene (CID 130212354) is 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene.
What is the SMILES notation for 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
The canonical SMILES for 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene is C1=CCCC(c2ccc(-c3c4ccccc4c(-c4ccc5oc6cc7c(ccc8c9ccccc9oc78)cc6c5c4)c4ccccc34)cc2)=C1.
What is the InChIKey of 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
The InChIKey is OVLWRMITSIOCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O2/c1-2-10-29(11-3-1)30-18-20-31(21-19-30)46-35-13-4-6-15-37(35)47(38-16-7-5-14-36(38)46)33-23-25-44-41(27-33)42-26-32-22-24-39-34-12-8-9-17-43(34)50-48(39)40(32)28-45(42)49-44/h1-2,4-10,12-28H,3,11H2.
What are the key properties of 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene?
18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene has a molecular weight of 638.77 g/mol, XLogP of 14.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene is sourced from PubChem (CID 130212354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).