3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran

C42H28O — CID 58569362

IUPAC3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
SMILESC=C/C=C\C(=C)c1ccc2c(c1)oc1cc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)ccc12
InChIInChI=1S/C42H28O/c1-3-4-9-27(2)29-18-20-38-39-21-19-31(26-42(39)43-41(38)25-29)30-16-14-28-15-17-33(23-34(28)22-30)40-24-32-10-5-6-11-35(32)36-12-7-8-13-37(36)40/h3-26H,1-2H2/b9-4-
InChIKeyDOMMMWMUTPEEJK-WTKPLQERSA-N
MW548.69 g/mol
LogP12.14
Rot. Bonds5

About 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran

3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran (PubChem CID 58569362) has the molecular formula C42H28O and a molecular weight of 548.69 g/mol. Its IUPAC name is 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran.

Molecular Properties

Compound Name3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
PubChem CID58569362
Molecular FormulaC42H28O
Molecular Weight548.69 g/mol
Exact Mass548.21
IUPAC Name3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
SMILESC=C/C=C\C(=C)c1ccc2c(c1)oc1cc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)ccc12
InChIInChI=1S/C42H28O/c1-3-4-9-27(2)29-18-20-38-39-21-19-31(26-42(39)43-41(38)25-29)30-16-14-28-15-17-33(23-34(28)22-30)40-24-32-10-5-6-11-35(32)36-12-7-8-13-37(36)40/h3-26H,1-2H2/b9-4-
InChIKeyDOMMMWMUTPEEJK-WTKPLQERSA-N
XLogP12.14
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
CID 58569881
3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran
CID 58569301
2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 174316229
7,19-bis(3-phenanthren-9-ylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 153303292
3,7-bis(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)dibenzofuran
CID 58569636
3-naphthalen-2-yl-7-[6-(4-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(5-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[7-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran
CID 161351984
2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174316224
3-[6-[3-[(1Z)-buta-1,3-dienyl]triphenylen-2-yl]naphthalen-2-yl]-7-chrysen-6-yldibenzofuran;3-chrysen-6-yl-7-[7-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-1-yl-7-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-1-yl-7-[7-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-2-yl]dibenzofuran
CID 160928007
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
3-naphthalen-2-yldibenzofuran
CID 68932481
2-[3,4-bis(ethenyl)phenyl]-7-phenanthren-9-ylphenanthrene
CID 143742939
8-naphthalen-2-yl-2-[3-(7-phenanthren-9-ylnaphthalen-2-yl)phenyl]dibenzofuran-3-ol
CID 143904550

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
The IUPAC name of 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran (CID 58569362) is 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran.
What is the SMILES notation for 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
The canonical SMILES for 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran is C=C/C=C\C(=C)c1ccc2c(c1)oc1cc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)ccc12.
What is the InChIKey of 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
The InChIKey is DOMMMWMUTPEEJK-WTKPLQERSA-N. The full InChI is InChI=1S/C42H28O/c1-3-4-9-27(2)29-18-20-38-39-21-19-31(26-42(39)43-41(38)25-29)30-16-14-28-15-17-33(23-34(28)22-30)40-24-32-10-5-6-11-35(32)36-12-7-8-13-37(36)40/h3-26H,1-2H2/b9-4-.
What are the key properties of 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran has a molecular weight of 548.69 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran is sourced from PubChem (CID 58569362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).