4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline

C62H45N — CID 142481023

IUPAC4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline
SMILESC1=CC(C2(c3ccccc3)c3ccccc3C3(c4ccccc4-c4ccc(-c5cccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c5)cc43)c3ccccc32)=CCC1
InChIInChI=1S/C62H45N/c1-5-22-48(23-6-1)61(49-24-7-2-8-25-49)56-32-15-17-34-58(56)62(59-35-18-16-33-57(59)61)55-31-14-13-30-53(55)54-41-38-47(43-60(54)62)46-21-19-20-45(42-46)44-36-39-52(40-37-44)63(50-26-9-3-10-27-50)51-28-11-4-12-29-51/h1,3-7,9-43H,2,8H2
InChIKeyVVVXINMHGMTXAZ-UHFFFAOYSA-N
MW804.05 g/mol
LogP15.78
Rot. Bonds7

About 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline

4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline (PubChem CID 142481023) has the molecular formula C62H45N and a molecular weight of 804.05 g/mol. Its IUPAC name is 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline
PubChem CID142481023
Molecular FormulaC62H45N
Molecular Weight804.05 g/mol
Exact Mass803.36
IUPAC Name4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline
SMILESC1=CC(C2(c3ccccc3)c3ccccc3C3(c4ccccc4-c4ccc(-c5cccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c5)cc43)c3ccccc32)=CCC1
InChIInChI=1S/C62H45N/c1-5-22-48(23-6-1)61(49-24-7-2-8-25-49)56-32-15-17-34-58(56)62(59-35-18-16-33-57(59)61)55-31-14-13-30-53(55)54-41-38-47(43-60(54)62)46-21-19-20-45(42-46)44-36-39-52(40-37-44)63(50-26-9-3-10-27-50)51-28-11-4-12-29-51/h1,3-7,9-43H,2,8H2
InChIKeyVVVXINMHGMTXAZ-UHFFFAOYSA-N
XLogP15.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.05
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 167297491
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
N-(9-cyclohexa-1,5-dien-1-yl-9-phenylfluoren-3-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 166906518
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
4-[3-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N,N-diphenylaniline
CID 146247412
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 161038033
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-[3-(3-naphthalen-2-ylphenyl)phenyl]-N-phenylaniline
CID 166566284
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-phenylphenyl)-3-[9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]aniline
CID 145084846
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-4-phenylaniline
CID 166566152
9-cyclohexa-1,5-dien-1-yl-N,9-diphenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]fluoren-3-amine
CID 131993890

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline (CID 142481023) is 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline is C1=CC(C2(c3ccccc3)c3ccccc3C3(c4ccccc4-c4ccc(-c5cccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c5)cc43)c3ccccc32)=CCC1.
What is the InChIKey of 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline?
The InChIKey is VVVXINMHGMTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45N/c1-5-22-48(23-6-1)61(49-24-7-2-8-25-49)56-32-15-17-34-58(56)62(59-35-18-16-33-57(59)61)55-31-14-13-30-53(55)54-41-38-47(43-60(54)62)46-21-19-20-45(42-46)44-36-39-52(40-37-44)63(50-26-9-3-10-27-50)51-28-11-4-12-29-51/h1,3-7,9-43H,2,8H2.
What are the key properties of 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline?
4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline has a molecular weight of 804.05 g/mol, XLogP of 15.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 142481023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).