3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene

C40H42 — CID 132556497

IUPAC3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1cc(/C=C/c2ccc(/C=C/c3cc(C)c4cc(C(C)C)ccc(C)c3-4)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C40H42/c1-25(2)33-17-9-27(5)39-35(21-29(7)37(39)23-33)19-15-31-11-13-32(14-12-31)16-20-36-22-30(8)38-24-34(26(3)4)18-10-28(6)40(36)38/h9-26H,1-8H3/b19-15+,20-16+
InChIKeyCMACPDKIQGJCEK-MXWIWYRXSA-N
MW522.78 g/mol
LogP11.72
Rot. Bonds6

About 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene

3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene (PubChem CID 132556497) has the molecular formula C40H42 and a molecular weight of 522.78 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene.

Molecular Properties

Compound Name3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
PubChem CID132556497
Molecular FormulaC40H42
Molecular Weight522.78 g/mol
Exact Mass522.33
IUPAC Name3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1cc(/C=C/c2ccc(/C=C/c3cc(C)c4cc(C(C)C)ccc(C)c3-4)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C40H42/c1-25(2)33-17-9-27(5)39-35(21-29(7)37(39)23-33)19-15-31-11-13-32(14-12-31)16-20-36-22-30(8)38-24-34(26(3)4)18-10-28(6)40(36)38/h9-26H,1-8H3/b19-15+,20-16+
InChIKeyCMACPDKIQGJCEK-MXWIWYRXSA-N
XLogP11.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene?
The IUPAC name of 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene (CID 132556497) is 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene.
What is the SMILES notation for 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene?
The canonical SMILES for 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene is Cc1cc(/C=C/c2ccc(/C=C/c3cc(C)c4cc(C(C)C)ccc(C)c3-4)cc2)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene?
The InChIKey is CMACPDKIQGJCEK-MXWIWYRXSA-N. The full InChI is InChI=1S/C40H42/c1-25(2)33-17-9-27(5)39-35(21-29(7)37(39)23-33)19-15-31-11-13-32(14-12-31)16-20-36-22-30(8)38-24-34(26(3)4)18-10-28(6)40(36)38/h9-26H,1-8H3/b19-15+,20-16+.
What are the key properties of 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene?
3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene has a molecular weight of 522.78 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene is sourced from PubChem (CID 132556497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).