3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone

C64H44O4 — CID 59475308

IUPAC3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone
SMILESO=C1Cc2ccc(cc2)C2=C(c3ccccc3)C(c3ccccc3)=C(C2=O)c2ccc(cc2)CC(=O)Cc2ccc(cc2)C2=C(c3ccccc3)C(c3ccccc3)=C(C2=O)c2ccc(cc2)C1
InChIInChI=1S/C64H44O4/c65-53-37-41-21-29-49(30-22-41)59-55(45-13-5-1-6-14-45)56(46-15-7-2-8-16-46)60(63(59)67)50-31-23-42(24-32-50)38-54(66)40-44-27-35-52(36-28-44)62-58(48-19-11-4-12-20-48)57(47-17-9-3-10-18-47)61(64(62)68)51-33-25-43(39-53)26-34-51/h1-36H,37-40H2
InChIKeyAKTFQNAEAUQBJG-UHFFFAOYSA-N
MW877.05 g/mol
LogP12.92
Rot. Bonds4

About 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone

3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone (PubChem CID 59475308) has the molecular formula C64H44O4 and a molecular weight of 877.05 g/mol. Its IUPAC name is 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone.

Molecular Properties

Compound Name3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone
PubChem CID59475308
Molecular FormulaC64H44O4
Molecular Weight877.05 g/mol
Exact Mass876.32
IUPAC Name3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone
SMILESO=C1Cc2ccc(cc2)C2=C(c3ccccc3)C(c3ccccc3)=C(C2=O)c2ccc(cc2)CC(=O)Cc2ccc(cc2)C2=C(c3ccccc3)C(c3ccccc3)=C(C2=O)c2ccc(cc2)C1
InChIInChI=1S/C64H44O4/c65-53-37-41-21-29-49(30-22-41)59-55(45-13-5-1-6-14-45)56(46-15-7-2-8-16-46)60(63(59)67)50-31-23-42(24-32-50)38-54(66)40-44-27-35-52(36-28-44)62-58(48-19-11-4-12-20-48)57(47-17-9-3-10-18-47)61(64(62)68)51-33-25-43(39-53)26-34-51/h1-36H,37-40H2
InChIKeyAKTFQNAEAUQBJG-UHFFFAOYSA-N
XLogP12.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.05
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone?
The IUPAC name of 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone (CID 59475308) is 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone.
What is the SMILES notation for 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone?
The canonical SMILES for 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone is O=C1Cc2ccc(cc2)C2=C(c3ccccc3)C(c3ccccc3)=C(C2=O)c2ccc(cc2)CC(=O)Cc2ccc(cc2)C2=C(c3ccccc3)C(c3ccccc3)=C(C2=O)c2ccc(cc2)C1.
What is the InChIKey of 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone?
The InChIKey is AKTFQNAEAUQBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44O4/c65-53-37-41-21-29-49(30-22-41)59-55(45-13-5-1-6-14-45)56(46-15-7-2-8-16-46)60(63(59)67)50-31-23-42(24-32-50)38-54(66)40-44-27-35-52(36-28-44)62-58(48-19-11-4-12-20-48)57(47-17-9-3-10-18-47)61(64(62)68)51-33-25-43(39-53)26-34-51/h1-36H,37-40H2.
What are the key properties of 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone?
3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone has a molecular weight of 877.05 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,18,19-tetraphenylheptacyclo[26.2.2.26,9.213,16.221,24.12,5.117,20]tetraconta-1(30),2,4,6(39),7,9(38),13(37),14,16(36),17,19,21,23,28,31,33-hexadecaene-11,26,35,40-tetrone is sourced from PubChem (CID 59475308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).