(5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene

C27H36 — CID 143250815

IUPAC(5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene
SMILESCCC1=C(C)C(C)=c2c(C)c(C)c3c(C)c(C)c(C)/c(=C(\C)CC)c3c2C1
InChIInChI=1S/C27H36/c1-11-14(3)24-17(6)15(4)18(7)26-21(10)20(9)25-19(8)16(5)22(12-2)13-23(25)27(24)26/h11-13H2,1-10H3/b24-14-
InChIKeyZNWQUZJVSKWIRB-OYKKKHCWSA-N
MW360.59 g/mol
LogP6.42
Rot. Bonds2

About (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene

(5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene (PubChem CID 143250815) has the molecular formula C27H36 and a molecular weight of 360.59 g/mol. Its IUPAC name is (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene.

Molecular Properties

Compound Name(5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene
PubChem CID143250815
Molecular FormulaC27H36
Molecular Weight360.59 g/mol
Exact Mass360.28
IUPAC Name(5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene
SMILESCCC1=C(C)C(C)=c2c(C)c(C)c3c(C)c(C)c(C)/c(=C(\C)CC)c3c2C1
InChIInChI=1S/C27H36/c1-11-14(3)24-17(6)15(4)18(7)26-21(10)20(9)25-19(8)16(5)22(12-2)13-23(25)27(24)26/h11-13H2,1-10H3/b24-14-
InChIKeyZNWQUZJVSKWIRB-OYKKKHCWSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene?
The IUPAC name of (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene (CID 143250815) is (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene.
What is the SMILES notation for (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene?
The canonical SMILES for (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene is CCC1=C(C)C(C)=c2c(C)c(C)c3c(C)c(C)c(C)/c(=C(\C)CC)c3c2C1.
What is the InChIKey of (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene?
The InChIKey is ZNWQUZJVSKWIRB-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H36/c1-11-14(3)24-17(6)15(4)18(7)26-21(10)20(9)25-19(8)16(5)22(12-2)13-23(25)27(24)26/h11-13H2,1-10H3/b24-14-.
What are the key properties of (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene?
(5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene has a molecular weight of 360.59 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-butan-2-ylidene-3-ethyl-1,2,6,7,8,9,10-heptamethyl-4H-phenanthrene is sourced from PubChem (CID 143250815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).