5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C49H39NO — CID 170282180

IUPAC5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILESCC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4ccccc4)cc3)c3cccc4oc5c6ccccc6c(C6=CC=CCC6)cc5c34)=CC21
InChIInChI=1S/C49H39NO/c1-49(2)43-21-12-11-19-38(43)39-29-28-36(30-44(39)49)50(35-26-24-33(25-27-35)32-14-5-3-6-15-32)45-22-13-23-46-47(45)42-31-41(34-16-7-4-8-17-34)37-18-9-10-20-40(37)48(42)51-46/h3-7,9-16,18-31,39,44H,8,17H2,1-2H3
InChIKeyYXZXPWOZTSPZIJ-UHFFFAOYSA-N
MW657.86 g/mol
LogP13.42
Rot. Bonds5

About 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 170282180) has the molecular formula C49H39NO and a molecular weight of 657.86 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID170282180
Molecular FormulaC49H39NO
Molecular Weight657.86 g/mol
Exact Mass657.30
IUPAC Name5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILESCC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4ccccc4)cc3)c3cccc4oc5c6ccccc6c(C6=CC=CCC6)cc5c34)=CC21
InChIInChI=1S/C49H39NO/c1-49(2)43-21-12-11-19-38(43)39-29-28-36(30-44(39)49)50(35-26-24-33(25-27-35)32-14-5-3-6-15-32)45-22-13-23-46-47(45)42-31-41(34-16-7-4-8-17-34)37-18-9-10-20-40(37)48(42)51-46/h3-7,9-16,18-31,39,44H,8,17H2,1-2H3
InChIKeyYXZXPWOZTSPZIJ-UHFFFAOYSA-N
XLogP13.42
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.86
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[2-[2-(N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenyltriphenylen-2-amine
CID 155010298
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)dibenzofuran-1-amine;methanamine
CID 142352999
5-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 155423267
N-[4-(5-cyclopenta-1,3-dien-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 155440720
N-phenyl-5-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 155423541
N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine
CID 155416824
N-[4-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 157466743
N-naphthalen-1-yl-5-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 155423687
N-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-(9-methyl-9,10-dihydro-8H-cyclohepta[b][1]benzofuran-4-yl)-7-phenylnaphtho[1,2-b][1]benzofuran-5-amine
CID 155440781
N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-7-naphthalen-1-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
CID 155440877
N-(4-dibenzofuran-4-ylphenyl)-N-[4-[14-(4-methylphenyl)-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaenyl]phenyl]-4-phenylaniline
CID 146414892
N-(9,9-dimethylfluoren-2-yl)-N-[4-[1-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydronaphthalen-2-yl]phenyl]dibenzofuran-4-amine
CID 156558412

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 170282180) is 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is CC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4ccccc4)cc3)c3cccc4oc5c6ccccc6c(C6=CC=CCC6)cc5c34)=CC21.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is YXZXPWOZTSPZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39NO/c1-49(2)43-21-12-11-19-38(43)39-29-28-36(30-44(39)49)50(35-26-24-33(25-27-35)32-14-5-3-6-15-32)45-22-13-23-46-47(45)42-31-41(34-16-7-4-8-17-34)37-18-9-10-20-40(37)48(42)51-46/h3-7,9-16,18-31,39,44H,8,17H2,1-2H3.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 657.86 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 170282180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).