decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene

C54H46 — CID 134946896

IUPACdecacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene
SMILESC1=CC2CCC1c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C1CCC(CC1)c1ccc(cc1)-c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C54H46/c1-2-38-4-3-37(1)39-5-7-41(8-6-39)43-13-15-45(16-14-43)47-21-23-49(24-22-47)51-29-31-53(32-30-51)54-35-33-52(34-36-54)50-27-25-48(26-28-50)46-19-17-44(18-20-46)42-11-9-40(38)10-12-42/h1-17,19,25-36,44,46-47,49H,18,20-24H2
InChIKeyMYHIGIQZCLPWJA-UHFFFAOYSA-N
MW694.96 g/mol
LogP14.99
Rot. Bonds

About decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene

decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene (PubChem CID 134946896) has the molecular formula C54H46 and a molecular weight of 694.96 g/mol. Its IUPAC name is decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene.

Molecular Properties

Compound Namedecacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene
PubChem CID134946896
Molecular FormulaC54H46
Molecular Weight694.96 g/mol
Exact Mass694.36
IUPAC Namedecacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene
SMILESC1=CC2CCC1c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C1CCC(CC1)c1ccc(cc1)-c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C54H46/c1-2-38-4-3-37(1)39-5-7-41(8-6-39)43-13-15-45(16-14-43)47-21-23-49(24-22-47)51-29-31-53(32-30-51)54-35-33-52(34-36-54)50-27-25-48(26-28-50)46-19-17-44(18-20-46)42-11-9-40(38)10-12-42/h1-17,19,25-36,44,46-47,49H,18,20-24H2
InChIKeyMYHIGIQZCLPWJA-UHFFFAOYSA-N
XLogP14.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.96
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene?
The IUPAC name of decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene (CID 134946896) is decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene.
What is the SMILES notation for decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene?
The canonical SMILES for decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene is C1=CC2CCC1c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C1CCC(CC1)c1ccc(cc1)-c1ccc(cc1)-c1ccc2cc1.
What is the InChIKey of decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene?
The InChIKey is MYHIGIQZCLPWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46/c1-2-38-4-3-37(1)39-5-7-41(8-6-39)43-13-15-45(16-14-43)47-21-23-49(24-22-47)51-29-31-53(32-30-51)54-35-33-52(34-36-54)50-27-25-48(26-28-50)46-19-17-44(18-20-46)42-11-9-40(38)10-12-42/h1-17,19,25-36,44,46-47,49H,18,20-24H2.
What are the key properties of decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene?
decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene has a molecular weight of 694.96 g/mol, XLogP of 14.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decacyclo[32.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33]tetrapentaconta-1(36),6(52),7,9(51),10(50),11,13(49),14(48),15,17(47),18(46),19,21(45),23,26,28,30,32,34,37,39,41-docosaene is sourced from PubChem (CID 134946896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).