9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene

C42H28 — CID 143856224

IUPAC9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene
SMILESC=Cc1c(C=C)c(-c2cc3ccccc3c3ccccc23)c2ccccc2c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C42H28/c1-3-29-30(4-2)42(40-26-28-16-6-8-18-32(28)34-20-10-12-22-36(34)40)38-24-14-13-23-37(38)41(29)39-25-27-15-5-7-17-31(27)33-19-9-11-21-35(33)39/h3-26H,1-2H2
InChIKeyXATKPGGOWMJFLN-UHFFFAOYSA-N
MW532.69 g/mol
LogP12.07
Rot. Bonds4

About 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene

9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene (PubChem CID 143856224) has the molecular formula C42H28 and a molecular weight of 532.69 g/mol. Its IUPAC name is 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene.

Molecular Properties

Compound Name9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene
PubChem CID143856224
Molecular FormulaC42H28
Molecular Weight532.69 g/mol
Exact Mass532.22
IUPAC Name9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene
SMILESC=Cc1c(C=C)c(-c2cc3ccccc3c3ccccc23)c2ccccc2c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C42H28/c1-3-29-30(4-2)42(40-26-28-16-6-8-18-32(28)34-20-10-12-22-36(34)40)38-24-14-13-23-37(38)41(29)39-25-27-15-5-7-17-31(27)33-19-9-11-21-35(33)39/h3-26H,1-2H2
InChIKeyXATKPGGOWMJFLN-UHFFFAOYSA-N
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene?
The IUPAC name of 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene (CID 143856224) is 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene.
What is the SMILES notation for 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene?
The canonical SMILES for 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene is C=Cc1c(C=C)c(-c2cc3ccccc3c3ccccc23)c2ccccc2c1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene?
The InChIKey is XATKPGGOWMJFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28/c1-3-29-30(4-2)42(40-26-28-16-6-8-18-32(28)34-20-10-12-22-36(34)40)38-24-14-13-23-37(38)41(29)39-25-27-15-5-7-17-31(27)33-19-9-11-21-35(33)39/h3-26H,1-2H2.
What are the key properties of 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene?
9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene has a molecular weight of 532.69 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene is sourced from PubChem (CID 143856224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).