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

C52H34O2 — CID 130212550

IUPAC18-[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
SMILESC=C/C=C\c1cccc(-c2ccccccc(-c3cccc(-c4ccc5oc6cc7c(ccc8c9ccccc9oc78)cc6c5c4)c3)c3ccccc23)c1
InChIInChI=1S/C52H34O2/c1-2-3-14-34-15-12-17-37(29-34)40-19-6-4-5-7-20-41(43-22-9-8-21-42(40)43)38-18-13-16-35(30-38)36-26-28-50-47(31-36)48-32-39-25-27-45-44-23-10-11-24-49(44)54-52(45)46(39)33-51(48)53-50/h2-33H,1H2/b5-4-,6-4-,7-5-,14-3-,19-6+,20-7+,40-19+,41-20+,42-40+,43-41+
InChIKeyCEIAOLKJLGYQNO-SSDRLOQOSA-N
MW690.84 g/mol
LogP15.12
Rot. Bonds5

About 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

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 (PubChem CID 130212550) has the molecular formula C52H34O2 and a molecular weight of 690.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-[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
PubChem CID130212550
Molecular FormulaC52H34O2
Molecular Weight690.84 g/mol
Exact Mass690.26
IUPAC Name18-[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
SMILESC=C/C=C\c1cccc(-c2ccccccc(-c3cccc(-c4ccc5oc6cc7c(ccc8c9ccccc9oc78)cc6c5c4)c3)c3ccccc23)c1
InChIInChI=1S/C52H34O2/c1-2-3-14-34-15-12-17-37(29-34)40-19-6-4-5-7-20-41(43-22-9-8-21-42(40)43)38-18-13-16-35(30-38)36-26-28-50-47(31-36)48-32-39-25-27-45-44-23-10-11-24-49(44)54-52(45)46(39)33-51(48)53-50/h2-33H,1H2/b5-4-,6-4-,7-5-,14-3-,19-6+,20-7+,40-19+,41-20+,42-40+,43-41+
InChIKeyCEIAOLKJLGYQNO-SSDRLOQOSA-N
XLogP15.12
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\c1cccc(-c2ccccccc(-c3cccc(-c4ccc5oc6cc7c(ccc8c9ccccc9oc78)cc6c5c4)c3)c3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is CEIAOLKJLGYQNO-SSDRLOQOSA-N. The full InChI is InChI=1S/C52H34O2/c1-2-3-14-34-15-12-17-37(29-34)40-19-6-4-5-7-20-41(43-22-9-8-21-42(40)43)38-18-13-16-35(30-38)36-26-28-50-47(31-36)48-32-39-25-27-45-44-23-10-11-24-49(44)54-52(45)46(39)33-51(48)53-50/h2-33H,1H2/b5-4-,6-4-,7-5-,14-3-,19-6+,20-7+,40-19+,41-20+,42-40+,43-41+.
What are the key properties of 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?
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 has a molecular weight of 690.84 g/mol, XLogP of 15.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130212550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).