6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

C46H28O2 — CID 130212352

IUPAC6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESC=C/C=C\c1cccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5c5c6ccccc6oc5c43)c3ccccc23)c1
InChIInChI=1S/C46H28O2/c1-2-3-13-28-14-12-15-29(26-28)41-31-16-4-6-18-33(31)42(34-19-7-5-17-32(34)41)30-24-25-38-40(27-30)48-45-36-21-9-8-20-35(36)43-37-22-10-11-23-39(37)47-46(43)44(38)45/h2-27H,1H2/b13-3-
InChIKeyJXEGYENPNJEETC-DXNYSGJVSA-N
MW612.73 g/mol
LogP13.48
Rot. Bonds4

About 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (PubChem CID 130212352) has the molecular formula C46H28O2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
PubChem CID130212352
Molecular FormulaC46H28O2
Molecular Weight612.73 g/mol
Exact Mass612.21
IUPAC Name6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESC=C/C=C\c1cccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5c5c6ccccc6oc5c43)c3ccccc23)c1
InChIInChI=1S/C46H28O2/c1-2-3-13-28-14-12-15-29(26-28)41-31-16-4-6-18-33(31)42(34-19-7-5-17-32(34)41)30-24-25-38-40(27-30)48-45-36-21-9-8-20-35(36)43-37-22-10-11-23-39(37)47-46(43)44(38)45/h2-27H,1H2/b13-3-
InChIKeyJXEGYENPNJEETC-DXNYSGJVSA-N
XLogP13.48
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

18-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118402724
6-(10-naphthalen-2-ylanthracen-9-yl)-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 163952307
20-(10-phenylanthracen-9-yl)-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 163723862
6-[10-(4-phenylphenyl)anthracen-9-yl]-9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 163460893
18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433540
18-[3-[12-[3-[(1Z)-buta-1,3-dienyl]phenyl]benzo[10]annulen-5-yl]phenyl]-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 130212550
6-(10-phenylanthracen-9-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 130212286
16-(10-phenylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426236
4-[6-[3-[10-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)phenyl]anthracen-9-yl]phenyl]naphthalen-2-yl]-18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 135218995
17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560
16-[10-(4-phenylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122426254
17-(10-naphthalen-1-ylanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415718

Frequently Asked Questions

What is the IUPAC name of 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The IUPAC name of 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (CID 130212352) is 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The canonical SMILES for 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is C=C/C=C\c1cccc(-c2c3ccccc3c(-c3ccc4c(c3)oc3c5ccccc5c5c6ccccc6oc5c43)c3ccccc23)c1.
What is the InChIKey of 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The InChIKey is JXEGYENPNJEETC-DXNYSGJVSA-N. The full InChI is InChI=1S/C46H28O2/c1-2-3-13-28-14-12-15-29(26-28)41-31-16-4-6-18-33(31)42(34-19-7-5-17-32(34)41)30-24-25-38-40(27-30)48-45-36-21-9-8-20-35(36)43-37-22-10-11-23-39(37)47-46(43)44(38)45/h2-27H,1H2/b13-3-.
What are the key properties of 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene has a molecular weight of 612.73 g/mol, XLogP of 13.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 130212352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).