33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene

C43H30 — CID 153310612

IUPAC33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene
SMILESCc1c2cccc1c1cccc(c1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C43H30/c1-29-42-6-3-7-43(29)41-5-2-4-40(28-41)38-22-20-36(21-23-38)34-14-12-32(13-15-34)30-8-10-31(11-9-30)33-16-18-35(19-17-33)37-24-26-39(42)27-25-37/h2-28H,1H3
InChIKeyXBHQFTKFGVZENU-UHFFFAOYSA-N
MW546.71 g/mol
LogP12.32
Rot. Bonds

About 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene

33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene (PubChem CID 153310612) has the molecular formula C43H30 and a molecular weight of 546.71 g/mol. Its IUPAC name is 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene.

Molecular Properties

Compound Name33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene
PubChem CID153310612
Molecular FormulaC43H30
Molecular Weight546.71 g/mol
Exact Mass546.23
IUPAC Name33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene
SMILESCc1c2cccc1c1cccc(c1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1
InChIInChI=1S/C43H30/c1-29-42-6-3-7-43(29)41-5-2-4-40(28-41)38-22-20-36(21-23-38)34-14-12-32(13-15-34)30-8-10-31(11-9-30)33-16-18-35(19-17-33)37-24-26-39(42)27-25-37/h2-28H,1H3
InChIKeyXBHQFTKFGVZENU-UHFFFAOYSA-N
XLogP12.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene with MolForge

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Related Compounds

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9,10-dimethylanthracene;bis(9-methylanthracene)
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CID 159428909
5,13-dimethylpentacene;ethane
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anthracene;naphthalene;phenanthrene
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3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844

Frequently Asked Questions

What is the IUPAC name of 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene?
The IUPAC name of 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene (CID 153310612) is 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene.
What is the SMILES notation for 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene?
The canonical SMILES for 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene is Cc1c2cccc1c1cccc(c1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1.
What is the InChIKey of 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene?
The InChIKey is XBHQFTKFGVZENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30/c1-29-42-6-3-7-43(29)41-5-2-4-40(28-41)38-22-20-36(21-23-38)34-14-12-32(13-15-34)30-8-10-31(11-9-30)33-16-18-35(19-17-33)37-24-26-39(42)27-25-37/h2-28H,1H3.
What are the key properties of 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene?
33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene has a molecular weight of 546.71 g/mol, XLogP of 12.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene is sourced from PubChem (CID 153310612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).