4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline

C56H43N — CID 170214389

IUPAC4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
SMILESC1=CC2=c3ccccc3=CC(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)c(C6=CCCC=C6)c5)cc4)cc3)C2C=C1
InChIInChI=1S/C56H43N/c1-4-14-40(15-5-1)41-24-31-48(32-25-41)57(50-35-28-45(29-36-50)56-39-47-20-10-11-21-51(47)53-22-12-13-23-54(53)56)49-33-26-42(27-34-49)46-30-37-52(43-16-6-2-7-17-43)55(38-46)44-18-8-3-9-19-44/h1-2,4-8,10-39,54,56H,3,9H2
InChIKeyCQNZNCBWMYDIAE-UHFFFAOYSA-N
MW729.97 g/mol
LogP13.36
Rot. Bonds8

About 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline

4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 170214389) has the molecular formula C56H43N and a molecular weight of 729.97 g/mol. Its IUPAC name is 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID170214389
Molecular FormulaC56H43N
Molecular Weight729.97 g/mol
Exact Mass729.34
IUPAC Name4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
SMILESC1=CC2=c3ccccc3=CC(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)c(C6=CCCC=C6)c5)cc4)cc3)C2C=C1
InChIInChI=1S/C56H43N/c1-4-14-40(15-5-1)41-24-31-48(32-25-41)57(50-35-28-45(29-36-50)56-39-47-20-10-11-21-51(47)53-22-12-13-23-54(53)56)49-33-26-42(27-34-49)46-30-37-52(43-16-6-2-7-17-43)55(38-46)44-18-8-3-9-19-44/h1-2,4-8,10-39,54,56H,3,9H2
InChIKeyCQNZNCBWMYDIAE-UHFFFAOYSA-N
XLogP13.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.97
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline (CID 170214389) is 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline is C1=CC2=c3ccccc3=CC(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)c(C6=CCCC=C6)c5)cc4)cc3)C2C=C1.
What is the InChIKey of 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is CQNZNCBWMYDIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43N/c1-4-14-40(15-5-1)41-24-31-48(32-25-41)57(50-35-28-45(29-36-50)56-39-47-20-10-11-21-51(47)53-22-12-13-23-54(53)56)49-33-26-42(27-34-49)46-30-37-52(43-16-6-2-7-17-43)55(38-46)44-18-8-3-9-19-44/h1-2,4-8,10-39,54,56H,3,9H2.
What are the key properties of 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 729.97 g/mol, XLogP of 13.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8a,9-dihydrophenanthren-9-yl)-N-[4-(3-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170214389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).