2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene

C28H22Br2 — CID 145241208

IUPAC2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene
SMILESC=C(Br)/C(=C(\C(=C)Br)c1ccc2cc(C)ccc2c1)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C28H22Br2/c1-17-5-7-23-15-25(11-9-21(23)13-17)27(19(3)29)28(20(4)30)26-12-10-22-14-18(2)6-8-24(22)16-26/h5-16H,3-4H2,1-2H3/b28-27-
InChIKeyCSBNGDVPOHTLMN-DQSJHHFOSA-N
MW518.29 g/mol
LogP9.34
Rot. Bonds4

About 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene

2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene (PubChem CID 145241208) has the molecular formula C28H22Br2 and a molecular weight of 518.29 g/mol. Its IUPAC name is 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene.

Molecular Properties

Compound Name2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene
PubChem CID145241208
Molecular FormulaC28H22Br2
Molecular Weight518.29 g/mol
Exact Mass516.01
IUPAC Name2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene
SMILESC=C(Br)/C(=C(\C(=C)Br)c1ccc2cc(C)ccc2c1)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C28H22Br2/c1-17-5-7-23-15-25(11-9-21(23)13-17)27(19(3)29)28(20(4)30)26-12-10-22-14-18(2)6-8-24(22)16-26/h5-16H,3-4H2,1-2H3/b28-27-
InChIKeyCSBNGDVPOHTLMN-DQSJHHFOSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.29
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene?
The IUPAC name of 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene (CID 145241208) is 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene.
What is the SMILES notation for 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene?
The canonical SMILES for 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene is C=C(Br)/C(=C(\C(=C)Br)c1ccc2cc(C)ccc2c1)c1ccc2cc(C)ccc2c1.
What is the InChIKey of 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene?
The InChIKey is CSBNGDVPOHTLMN-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H22Br2/c1-17-5-7-23-15-25(11-9-21(23)13-17)27(19(3)29)28(20(4)30)26-12-10-22-14-18(2)6-8-24(22)16-26/h5-16H,3-4H2,1-2H3/b28-27-.
What are the key properties of 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene?
2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene has a molecular weight of 518.29 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2,5-dibromo-4-(6-methylnaphthalen-2-yl)hexa-1,3,5-trien-3-yl]-6-methylnaphthalene is sourced from PubChem (CID 145241208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).