2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline

C36H31N — CID 163586072

IUPAC2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline
SMILESC=C/C=C\c1cc(-c2cc(-c3ccccc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c45)ccc1N
InChIInChI=1S/C36H31N/c1-5-6-10-25-19-24(15-18-33(25)37)32-22-31(23-11-8-7-9-12-23)29-16-13-26-20-28(36(2,3)4)21-27-14-17-30(32)35(29)34(26)27/h5-22H,1,37H2,2-4H3/b10-6-
InChIKeyGLOOFZLJPALDDY-POHAHGRESA-N
MW477.65 g/mol
LogP10.00
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline

2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline (PubChem CID 163586072) has the molecular formula C36H31N and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline
PubChem CID163586072
Molecular FormulaC36H31N
Molecular Weight477.65 g/mol
Exact Mass477.25
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline
SMILESC=C/C=C\c1cc(-c2cc(-c3ccccc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c45)ccc1N
InChIInChI=1S/C36H31N/c1-5-6-10-25-19-24(15-18-33(25)37)32-22-31(23-11-8-7-9-12-23)29-16-13-26-20-28(36(2,3)4)21-27-14-17-30(32)35(29)34(26)27/h5-22H,1,37H2,2-4H3/b10-6-
InChIKeyGLOOFZLJPALDDY-POHAHGRESA-N
XLogP10.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
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-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole
CID 58028975
4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
CID 145470011
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956
5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
CID 58028855
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
2-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]-6-[6-[4-(7-tert-butyl-3-dibenzofuran-3-ylpyren-1-yl)phenyl]dibenzofuran-3-yl]dibenzofuran
CID 163701429
2-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
CID 58029011

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline (CID 163586072) is 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline is C=C/C=C\c1cc(-c2cc(-c3ccccc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c45)ccc1N.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline?
The InChIKey is GLOOFZLJPALDDY-POHAHGRESA-N. The full InChI is InChI=1S/C36H31N/c1-5-6-10-25-19-24(15-18-33(25)37)32-22-31(23-11-8-7-9-12-23)29-16-13-26-20-28(36(2,3)4)21-27-14-17-30(32)35(29)34(26)27/h5-22H,1,37H2,2-4H3/b10-6-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline?
2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline has a molecular weight of 477.65 g/mol, XLogP of 10.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline is sourced from PubChem (CID 163586072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).