2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine

C43H36N2 — CID 155419603

IUPAC2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1cc2ccc3c4c(ccc(c1)c24)=C(c1ccc(-c2ccccn2)cc1)CC3(C)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C43H36N2/c1-42(2,3)34-25-31-17-21-35-36(28-11-13-29(14-12-28)38-9-5-7-23-44-38)27-43(4,37-22-18-32(26-34)40(31)41(35)37)33-19-15-30(16-20-33)39-10-6-8-24-45-39/h5-26H,27H2,1-4H3
InChIKeyRKUJNWCLJNBYAL-UHFFFAOYSA-N
MW580.78 g/mol
LogP10.04
Rot. Bonds4

About 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine

2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine (PubChem CID 155419603) has the molecular formula C43H36N2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine
PubChem CID155419603
Molecular FormulaC43H36N2
Molecular Weight580.78 g/mol
Exact Mass580.29
IUPAC Name2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1cc2ccc3c4c(ccc(c1)c24)=C(c1ccc(-c2ccccn2)cc1)CC3(C)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C43H36N2/c1-42(2,3)34-25-31-17-21-35-36(28-11-13-29(14-12-28)38-9-5-7-23-44-38)27-43(4,37-22-18-32(26-34)40(31)41(35)37)33-19-15-30(16-20-33)39-10-6-8-24-45-39/h5-26H,27H2,1-4H3
InChIKeyRKUJNWCLJNBYAL-UHFFFAOYSA-N
XLogP10.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028851
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)-4,5-dihydropyren-1-yl]phenyl]pyridine
CID 122487449
3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58028892
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58029011
5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
CID 58028855
2-(3-tert-butyl-11,11-dimethylbenzo[a]fluoren-8-yl)pyridine
CID 168812331
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956
2-[7-tert-butyl-3-(2,4-diphenylphenyl)pyren-1-yl]-5-pyridin-2-ylpyrazine
CID 58028847
2-(7-tert-butylpyren-1-yl)-9-phenyl-7-pyridin-2-ylcarbazole
CID 59736368
2-(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)pyrimidine
CID 58402156

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine?
The IUPAC name of 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine (CID 155419603) is 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine?
The canonical SMILES for 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine is CC(C)(C)c1cc2ccc3c4c(ccc(c1)c24)=C(c1ccc(-c2ccccn2)cc1)CC3(C)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine?
The InChIKey is RKUJNWCLJNBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2/c1-42(2,3)34-25-31-17-21-35-36(28-11-13-29(14-12-28)38-9-5-7-23-44-38)27-43(4,37-22-18-32(26-34)40(31)41(35)37)33-19-15-30(16-20-33)39-10-6-8-24-45-39/h5-26H,27H2,1-4H3.
What are the key properties of 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine?
2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine has a molecular weight of 580.78 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-1-methyl-3-(4-pyridin-2-ylphenyl)-2H-pyren-1-yl]phenyl]pyridine is sourced from PubChem (CID 155419603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).