decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene

C48H36 — CID 12773200

IUPACdecacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene
SMILESc1cc2ccc1CCc1ccc(cc1)-c1c-2c2c(c3c1-c1ccc(cc1)CCc1ccc-3cc1)-c1ccc(cc1)CCc1ccc-2cc1
InChIInChI=1S/C48H36/c1-2-32-9-21-38(22-10-32)44-43(37-19-7-31(1)8-20-37)45-39-23-11-33(12-24-39)3-4-35-15-27-41(28-16-35)47(45)48-42-29-17-36(18-30-42)6-5-34-13-25-40(26-14-34)46(44)48/h7-30H,1-6H2
InChIKeyCXOWLJAVQHOMNA-UHFFFAOYSA-N
MW612.82 g/mol
LogP11.98
Rot. Bonds

About decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene

decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene (PubChem CID 12773200) has the molecular formula C48H36 and a molecular weight of 612.82 g/mol. Its IUPAC name is decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene.

Molecular Properties

Compound Namedecacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene
PubChem CID12773200
Molecular FormulaC48H36
Molecular Weight612.82 g/mol
Exact Mass612.28
IUPAC Namedecacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene
SMILESc1cc2ccc1CCc1ccc(cc1)-c1c-2c2c(c3c1-c1ccc(cc1)CCc1ccc-3cc1)-c1ccc(cc1)CCc1ccc-2cc1
InChIInChI=1S/C48H36/c1-2-32-9-21-38(22-10-32)44-43(37-19-7-31(1)8-20-37)45-39-23-11-33(12-24-39)3-4-35-15-27-41(28-16-35)47(45)48-42-29-17-36(18-30-42)6-5-34-13-25-40(26-14-34)46(44)48/h7-30H,1-6H2
InChIKeyCXOWLJAVQHOMNA-UHFFFAOYSA-N
XLogP11.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene?
The IUPAC name of decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene (CID 12773200) is decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene.
What is the SMILES notation for decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene?
The canonical SMILES for decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene is c1cc2ccc1CCc1ccc(cc1)-c1c-2c2c(c3c1-c1ccc(cc1)CCc1ccc-3cc1)-c1ccc(cc1)CCc1ccc-2cc1.
What is the InChIKey of decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene?
The InChIKey is CXOWLJAVQHOMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36/c1-2-32-9-21-38(22-10-32)44-43(37-19-7-31(1)8-20-37)45-39-23-11-33(12-24-39)3-4-35-15-27-41(28-16-35)47(45)48-42-29-17-36(18-30-42)6-5-34-13-25-40(26-14-34)46(44)48/h7-30H,1-6H2.
What are the key properties of decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene?
decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene has a molecular weight of 612.82 g/mol, XLogP of 11.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decacyclo[32.2.2.24,7.210,13.216,19.222,25.228,31.02,27.03,14.015,26]octatetraconta-1(36),2,4(48),5,7(47),10(46),11,13(45),14,16,18,22(42),23,25(41),26,28(40),29,31(39),34,37,43-henicosaene is sourced from PubChem (CID 12773200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).