(4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

C41H50 — CID 158359855

IUPAC(4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(C)C1=C(C)C[C@@]2(C)[C@H](C)[C@]3(C)C(=C(C)[C@@]2(C)C1=C)C(=C)c1c(C)cccc1[C@H]3Cc1ccc(C(=C)CC)cc1
InChIInChI=1S/C41H50/c1-14-25(4)33-20-18-32(19-21-33)22-35-34-17-15-16-26(5)37(34)28(7)38-30(9)41(13)29(8)36(24(2)3)27(6)23-39(41,11)31(10)40(35,38)12/h15-21,31,35H,2,4,7-8,14,22-23H2,1,3,5-6,9-13H3/t31-,35+,39-,40-,41+/m0/s1
InChIKeyGTIJIBUVNSGCSP-TURAMOHYSA-N
MW542.85 g/mol
LogP11.61
Rot. Bonds5

About (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

(4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (PubChem CID 158359855) has the molecular formula C41H50 and a molecular weight of 542.85 g/mol. Its IUPAC name is (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.

Molecular Properties

Compound Name(4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
PubChem CID158359855
Molecular FormulaC41H50
Molecular Weight542.85 g/mol
Exact Mass542.39
IUPAC Name(4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(C)C1=C(C)C[C@@]2(C)[C@H](C)[C@]3(C)C(=C(C)[C@@]2(C)C1=C)C(=C)c1c(C)cccc1[C@H]3Cc1ccc(C(=C)CC)cc1
InChIInChI=1S/C41H50/c1-14-25(4)33-20-18-32(19-21-33)22-35-34-17-15-16-26(5)37(34)28(7)38-30(9)41(13)29(8)36(24(2)3)27(6)23-39(41,11)31(10)40(35,38)12/h15-21,31,35H,2,4,7-8,14,22-23H2,1,3,5-6,9-13H3/t31-,35+,39-,40-,41+/m0/s1
InChIKeyGTIJIBUVNSGCSP-TURAMOHYSA-N
XLogP11.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The IUPAC name of (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (CID 158359855) is (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.
What is the SMILES notation for (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The canonical SMILES for (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is C=C(C)C1=C(C)C[C@@]2(C)[C@H](C)[C@]3(C)C(=C(C)[C@@]2(C)C1=C)C(=C)c1c(C)cccc1[C@H]3Cc1ccc(C(=C)CC)cc1.
What is the InChIKey of (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The InChIKey is GTIJIBUVNSGCSP-TURAMOHYSA-N. The full InChI is InChI=1S/C41H50/c1-14-25(4)33-20-18-32(19-21-33)22-35-34-17-15-16-26(5)37(34)28(7)38-30(9)41(13)29(8)36(24(2)3)27(6)23-39(41,11)31(10)40(35,38)12/h15-21,31,35H,2,4,7-8,14,22-23H2,1,3,5-6,9-13H3/t31-,35+,39-,40-,41+/m0/s1.
What are the key properties of (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
(4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene has a molecular weight of 542.85 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is sourced from PubChem (CID 158359855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).