(4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

C41H58 — CID 160612345

IUPAC(4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(CC)C[C@H]1[C@]2(C)CC(C)=C(C(=C)C)C(=C)[C@]2(C)C(C)=C2C(=C)c3c(C)cccc3C(CCCCC(C)C)[C@@]21C
InChIInChI=1S/C41H58/c1-15-27(6)23-35-39(12)24-29(8)36(26(4)5)31(10)41(39,14)32(11)38-30(9)37-28(7)20-18-21-33(37)34(40(35,38)13)22-17-16-19-25(2)3/h18,20-21,25,34-35H,4,6,9-10,15-17,19,22-24H2,1-3,5,7-8,11-14H3/t34?,35-,39-,40+,41+/m0/s1
InChIKeyRFQOFHSLCJOHJH-NVIFWAHGSA-N
MW550.92 g/mol
LogP12.50
Rot. Bonds9

About (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

(4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (PubChem CID 160612345) has the molecular formula C41H58 and a molecular weight of 550.92 g/mol. Its IUPAC name is (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.

Molecular Properties

Compound Name(4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
PubChem CID160612345
Molecular FormulaC41H58
Molecular Weight550.92 g/mol
Exact Mass550.45
IUPAC Name(4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(CC)C[C@H]1[C@]2(C)CC(C)=C(C(=C)C)C(=C)[C@]2(C)C(C)=C2C(=C)c3c(C)cccc3C(CCCCC(C)C)[C@@]21C
InChIInChI=1S/C41H58/c1-15-27(6)23-35-39(12)24-29(8)36(26(4)5)31(10)41(39,14)32(11)38-30(9)37-28(7)20-18-21-33(37)34(40(35,38)13)22-17-16-19-25(2)3/h18,20-21,25,34-35H,4,6,9-10,15-17,19,22-24H2,1-3,5,7-8,11-14H3/t34?,35-,39-,40+,41+/m0/s1
InChIKeyRFQOFHSLCJOHJH-NVIFWAHGSA-N
XLogP12.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The IUPAC name of (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (CID 160612345) is (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.
What is the SMILES notation for (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The canonical SMILES for (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is C=C(CC)C[C@H]1[C@]2(C)CC(C)=C(C(=C)C)C(=C)[C@]2(C)C(C)=C2C(=C)c3c(C)cccc3C(CCCCC(C)C)[C@@]21C.
What is the InChIKey of (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The InChIKey is RFQOFHSLCJOHJH-NVIFWAHGSA-N. The full InChI is InChI=1S/C41H58/c1-15-27(6)23-35-39(12)24-29(8)36(26(4)5)31(10)41(39,14)32(11)38-30(9)37-28(7)20-18-21-33(37)34(40(35,38)13)22-17-16-19-25(2)3/h18,20-21,25,34-35H,4,6,9-10,15-17,19,22-24H2,1-3,5,7-8,11-14H3/t34?,35-,39-,40+,41+/m0/s1.
What are the key properties of (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
(4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene has a molecular weight of 550.92 g/mol, XLogP of 12.50, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is sourced from PubChem (CID 160612345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).