3-naphthalen-2-yl-9-pyren-2-ylchrysene

C44H26 — CID 140818399

IUPAC3-naphthalen-2-yl-9-pyren-2-ylchrysene
SMILESc1ccc2cc(-c3ccc4ccc5c6cc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc6ccc5c4c3)ccc2c1
InChIInChI=1S/C44H26/c1-2-5-32-22-33(13-8-27(32)4-1)34-14-9-28-18-21-40-39(41(28)25-34)20-19-29-10-15-35(26-42(29)40)38-23-36-16-11-30-6-3-7-31-12-17-37(24-38)44(36)43(30)31/h1-26H
InChIKeyRONIMPNTPOWHSY-UHFFFAOYSA-N
MW554.69 g/mol
LogP12.53
Rot. Bonds2

About 3-naphthalen-2-yl-9-pyren-2-ylchrysene

3-naphthalen-2-yl-9-pyren-2-ylchrysene (PubChem CID 140818399) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-naphthalen-2-yl-9-pyren-2-ylchrysene.

Molecular Properties

Compound Name3-naphthalen-2-yl-9-pyren-2-ylchrysene
PubChem CID140818399
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name3-naphthalen-2-yl-9-pyren-2-ylchrysene
SMILESc1ccc2cc(-c3ccc4ccc5c6cc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc6ccc5c4c3)ccc2c1
InChIInChI=1S/C44H26/c1-2-5-32-22-33(13-8-27(32)4-1)34-14-9-28-18-21-40-39(41(28)25-34)20-19-29-10-15-35(26-42(29)40)38-23-36-16-11-30-6-3-7-31-12-17-37(24-38)44(36)43(30)31/h1-26H
InChIKeyRONIMPNTPOWHSY-UHFFFAOYSA-N
XLogP12.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.53
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 3-naphthalen-2-yl-9-pyren-2-ylchrysene?
The IUPAC name of 3-naphthalen-2-yl-9-pyren-2-ylchrysene (CID 140818399) is 3-naphthalen-2-yl-9-pyren-2-ylchrysene.
What is the SMILES notation for 3-naphthalen-2-yl-9-pyren-2-ylchrysene?
The canonical SMILES for 3-naphthalen-2-yl-9-pyren-2-ylchrysene is c1ccc2cc(-c3ccc4ccc5c6cc(-c7cc8ccc9cccc%10ccc(c7)c8c9%10)ccc6ccc5c4c3)ccc2c1.
What is the InChIKey of 3-naphthalen-2-yl-9-pyren-2-ylchrysene?
The InChIKey is RONIMPNTPOWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26/c1-2-5-32-22-33(13-8-27(32)4-1)34-14-9-28-18-21-40-39(41(28)25-34)20-19-29-10-15-35(26-42(29)40)38-23-36-16-11-30-6-3-7-31-12-17-37(24-38)44(36)43(30)31/h1-26H.
What are the key properties of 3-naphthalen-2-yl-9-pyren-2-ylchrysene?
3-naphthalen-2-yl-9-pyren-2-ylchrysene has a molecular weight of 554.69 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-9-pyren-2-ylchrysene is sourced from PubChem (CID 140818399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).