2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine

C47H37N — CID 154589465

IUPAC2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)C1=CC2C=Cc3c(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4ccc(-c5ccccn5)cc4)c4c3C2C(=C1)C=C4
InChIInChI=1S/C47H37N/c1-47(2,3)37-27-35-22-24-40-42(32-16-14-31(15-17-32)39-12-8-10-30-9-4-5-11-38(30)39)29-43(41-25-23-36(28-37)45(35)46(40)41)33-18-20-34(21-19-33)44-13-6-7-26-48-44/h4-29,35,45H,1-3H3
InChIKeyMMYZXBUTYVAAPU-UHFFFAOYSA-N
MW615.82 g/mol
LogP12.57
Rot. Bonds4

About 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine

2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine (PubChem CID 154589465) has the molecular formula C47H37N and a molecular weight of 615.82 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine
PubChem CID154589465
Molecular FormulaC47H37N
Molecular Weight615.82 g/mol
Exact Mass615.29
IUPAC Name2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)C1=CC2C=Cc3c(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4ccc(-c5ccccn5)cc4)c4c3C2C(=C1)C=C4
InChIInChI=1S/C47H37N/c1-47(2,3)37-27-35-22-24-40-42(32-16-14-31(15-17-32)39-12-8-10-30-9-4-5-11-38(30)39)29-43(41-25-23-36(28-37)45(35)46(40)41)33-18-20-34(21-19-33)44-13-6-7-26-48-44/h4-29,35,45H,1-3H3
InChIKeyMMYZXBUTYVAAPU-UHFFFAOYSA-N
XLogP12.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine?
The IUPAC name of 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine (CID 154589465) is 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine?
The canonical SMILES for 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine is CC(C)(C)C1=CC2C=Cc3c(-c4ccc(-c5cccc6ccccc56)cc4)cc(-c4ccc(-c5ccccn5)cc4)c4c3C2C(=C1)C=C4.
What is the InChIKey of 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine?
The InChIKey is MMYZXBUTYVAAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N/c1-47(2,3)37-27-35-22-24-40-42(32-16-14-31(15-17-32)39-12-8-10-30-9-4-5-11-38(30)39)29-43(41-25-23-36(28-37)45(35)46(40)41)33-18-20-34(21-19-33)44-13-6-7-26-48-44/h4-29,35,45H,1-3H3.
What are the key properties of 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine?
2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine has a molecular weight of 615.82 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-3-(4-naphthalen-1-ylphenyl)-5a,10c-dihydropyren-1-yl]phenyl]pyridine is sourced from PubChem (CID 154589465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).