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

C40H48 — CID 158549580

IUPAC(4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-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)C)cc1
InChIInChI=1S/C40H48/c1-23(2)32-19-17-31(18-20-32)21-34-33-16-14-15-25(5)36(33)27(7)37-29(9)40(13)28(8)35(24(3)4)26(6)22-38(40,11)30(10)39(34,37)12/h14-20,30,34H,1,3,7-8,21-22H2,2,4-6,9-13H3/t30-,34+,38-,39-,40+/m0/s1
InChIKeyHPNXVNSZFWSFJA-FOAMTOHJSA-N
MW528.82 g/mol
LogP11.22
Rot. Bonds4

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

(4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene (PubChem CID 158549580) has the molecular formula C40H48 and a molecular weight of 528.82 g/mol. Its IUPAC name is (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene.

Molecular Properties

Compound Name(4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene
PubChem CID158549580
Molecular FormulaC40H48
Molecular Weight528.82 g/mol
Exact Mass528.38
IUPAC Name(4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-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)C)cc1
InChIInChI=1S/C40H48/c1-23(2)32-19-17-31(18-20-32)21-34-33-16-14-15-25(5)36(33)27(7)37-29(9)40(13)28(8)35(24(3)4)26(6)22-38(40,11)30(10)39(34,37)12/h14-20,30,34H,1,3,7-8,21-22H2,2,4-6,9-13H3/t30-,34+,38-,39-,40+/m0/s1
InChIKeyHPNXVNSZFWSFJA-FOAMTOHJSA-N
XLogP11.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-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)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene?
The IUPAC name of (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene (CID 158549580) is (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene.
What is the SMILES notation for (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene?
The canonical SMILES for (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-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)C)cc1.
What is the InChIKey of (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene?
The InChIKey is HPNXVNSZFWSFJA-FOAMTOHJSA-N. The full InChI is InChI=1S/C40H48/c1-23(2)32-19-17-31(18-20-32)21-34-33-16-14-15-25(5)36(33)27(7)37-29(9)40(13)28(8)35(24(3)4)26(6)22-38(40,11)30(10)39(34,37)12/h14-20,30,34H,1,3,7-8,21-22H2,2,4-6,9-13H3/t30-,34+,38-,39-,40+/m0/s1.
What are the key properties of (4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene?
(4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene has a molecular weight of 528.82 g/mol, XLogP of 11.22, 4 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)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene is sourced from PubChem (CID 158549580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).