1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane

C46H42 — CID 15025061

IUPAC1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESc1cc(C23C4C5C6C7C8C9C6C4C4C9C6C8C8C7C5C2C8C6C43)ccc1C12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32
InChIInChI=1S/C46H42/c1-2-6(46-42-33-21-12-8-13-23(21)35(42)37-25(13)26-14(8)24-22(12)34(33)43(46)36(24)38(26)44(37)46)4-3-5(1)45-39-27-15-9-7-10-17(15)29(39)31-19(10)20-11(7)18-16(9)28(27)40(45)30(18)32(20)41(31)45/h1-4,7-44H
InChIKeyOVUXLVCGCBBWMI-UHFFFAOYSA-N
MW594.84 g/mol
LogP5.88
Rot. Bonds2

About 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane

1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (PubChem CID 15025061) has the molecular formula C46H42 and a molecular weight of 594.84 g/mol. Its IUPAC name is 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.

Molecular Properties

Compound Name1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
PubChem CID15025061
Molecular FormulaC46H42
Molecular Weight594.84 g/mol
Exact Mass594.33
IUPAC Name1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESc1cc(C23C4C5C6C7C8C9C6C4C4C9C6C8C8C7C5C2C8C6C43)ccc1C12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32
InChIInChI=1S/C46H42/c1-2-6(46-42-33-21-12-8-13-23(21)35(42)37-25(13)26-14(8)24-22(12)34(33)43(46)36(24)38(26)44(37)46)4-3-5(1)45-39-27-15-9-7-10-17(15)29(39)31-19(10)20-11(7)18-16(9)28(27)40(45)30(18)32(20)41(31)45/h1-4,7-44H
InChIKeyOVUXLVCGCBBWMI-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The IUPAC name of 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (CID 15025061) is 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.
What is the SMILES notation for 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The canonical SMILES for 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is c1cc(C23C4C5C6C7C8C9C6C4C4C9C6C8C8C7C5C2C8C6C43)ccc1C12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32.
What is the InChIKey of 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The InChIKey is OVUXLVCGCBBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42/c1-2-6(46-42-33-21-12-8-13-23(21)35(42)37-25(13)26-14(8)24-22(12)34(33)43(46)36(24)38(26)44(37)46)4-3-5(1)45-39-27-15-9-7-10-17(15)29(39)31-19(10)20-11(7)18-16(9)28(27)40(45)30(18)32(20)41(31)45/h1-4,7-44H.
What are the key properties of 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane has a molecular weight of 594.84 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl)phenyl]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is sourced from PubChem (CID 15025061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).