(4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

C39H52 — CID 161275085

IUPAC(4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(CC)CC(=C)Cc1ccc2c(c1C)C(=C)C1=C(C)[C@@]3(C)C(C)=C(C(=C)C)C(=C)C[C@@]3(C)[C@H](C)[C@@]1(C)[C@@H]2C
InChIInChI=1S/C39H52/c1-16-23(4)19-24(5)20-32-17-18-33-28(9)38(14)31(12)37(13)21-25(6)34(22(2)3)29(10)39(37,15)30(11)36(38)27(8)35(33)26(32)7/h17-18,28,31H,2,4-6,8,16,19-21H2,1,3,7,9-15H3/t28-,31+,37+,38-,39-/m1/s1
InChIKeyVEIHXPZCORLUNJ-CTGLTGEBSA-N
MW520.85 g/mol
LogP11.42
Rot. Bonds6

About (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene

(4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (PubChem CID 161275085) has the molecular formula C39H52 and a molecular weight of 520.85 g/mol. Its IUPAC name is (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.

Molecular Properties

Compound Name(4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
PubChem CID161275085
Molecular FormulaC39H52
Molecular Weight520.85 g/mol
Exact Mass520.41
IUPAC Name(4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
SMILESC=C(CC)CC(=C)Cc1ccc2c(c1C)C(=C)C1=C(C)[C@@]3(C)C(C)=C(C(=C)C)C(=C)C[C@@]3(C)[C@H](C)[C@@]1(C)[C@@H]2C
InChIInChI=1S/C39H52/c1-16-23(4)19-24(5)20-32-17-18-33-28(9)38(14)31(12)37(13)21-25(6)34(22(2)3)29(10)39(37,15)30(11)36(38)27(8)35(33)26(32)7/h17-18,28,31H,2,4-6,8,16,19-21H2,1,3,7,9-15H3/t28-,31+,37+,38-,39-/m1/s1
InChIKeyVEIHXPZCORLUNJ-CTGLTGEBSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-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 (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The IUPAC name of (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene (CID 161275085) is (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene.
What is the SMILES notation for (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The canonical SMILES for (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is C=C(CC)CC(=C)Cc1ccc2c(c1C)C(=C)C1=C(C)[C@@]3(C)C(C)=C(C(=C)C)C(=C)C[C@@]3(C)[C@H](C)[C@@]1(C)[C@@H]2C.
What is the InChIKey of (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
The InChIKey is VEIHXPZCORLUNJ-CTGLTGEBSA-N. The full InChI is InChI=1S/C39H52/c1-16-23(4)19-24(5)20-32-17-18-33-28(9)38(14)31(12)37(13)21-25(6)34(22(2)3)29(10)39(37,15)30(11)36(38)27(8)35(33)26(32)7/h17-18,28,31H,2,4-6,8,16,19-21H2,1,3,7,9-15H3/t28-,31+,37+,38-,39-/m1/s1.
What are the key properties of (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene?
(4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene has a molecular weight of 520.85 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene is sourced from PubChem (CID 161275085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).