9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine

C52H41N — CID 170691697

IUPAC9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine
SMILESC=CC(C)(C)c1ccc(-c2ccc3c4ccc(-c5ccccc5N5c6ccccc6C(C)(C)c6ccccc65)c5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C52H41N/c1-6-51(2,3)34-27-25-33(26-28-34)35-29-31-42-43-32-30-36(39-17-14-19-41(50(39)43)40-18-13-16-38(35)49(40)42)37-15-7-10-22-46(37)53-47-23-11-8-20-44(47)52(4,5)45-21-9-12-24-48(45)53/h6-32H,1H2,2-5H3
InChIKeyAQZVLSDEFPGVEJ-UHFFFAOYSA-N
MW679.91 g/mol
LogP14.64
Rot. Bonds5

About 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine

9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine (PubChem CID 170691697) has the molecular formula C52H41N and a molecular weight of 679.91 g/mol. Its IUPAC name is 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine.

Molecular Properties

Compound Name9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine
PubChem CID170691697
Molecular FormulaC52H41N
Molecular Weight679.91 g/mol
Exact Mass679.32
IUPAC Name9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine
SMILESC=CC(C)(C)c1ccc(-c2ccc3c4ccc(-c5ccccc5N5c6ccccc6C(C)(C)c6ccccc65)c5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C52H41N/c1-6-51(2,3)34-27-25-33(26-28-34)35-29-31-42-43-32-30-36(39-17-14-19-41(50(39)43)40-18-13-16-38(35)49(40)42)37-15-7-10-22-46(37)53-47-23-11-8-20-44(47)52(4,5)45-21-9-12-24-48(45)53/h6-32H,1H2,2-5H3
InChIKeyAQZVLSDEFPGVEJ-UHFFFAOYSA-N
XLogP14.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine?
The IUPAC name of 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine (CID 170691697) is 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine.
What is the SMILES notation for 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine?
The canonical SMILES for 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine is C=CC(C)(C)c1ccc(-c2ccc3c4ccc(-c5ccccc5N5c6ccccc6C(C)(C)c6ccccc65)c5cccc(c6cccc2c63)c54)cc1.
What is the InChIKey of 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine?
The InChIKey is AQZVLSDEFPGVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N/c1-6-51(2,3)34-27-25-33(26-28-34)35-29-31-42-43-32-30-36(39-17-14-19-41(50(39)43)40-18-13-16-38(35)49(40)42)37-15-7-10-22-46(37)53-47-23-11-8-20-44(47)52(4,5)45-21-9-12-24-48(45)53/h6-32H,1H2,2-5H3.
What are the key properties of 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine?
9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine has a molecular weight of 679.91 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10-[2-[10-[4-(2-methylbut-3-en-2-yl)phenyl]perylen-3-yl]phenyl]acridine is sourced from PubChem (CID 170691697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).