N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine

C43H31NOS — CID 163664796

IUPACN-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine
SMILESC1=CC=C2SC(=C1)Cc1cccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccccc3C3C=CC=CC3)c12
InChIInChI=1S/C43H31NOS/c1-2-11-30(12-3-1)35-15-5-7-17-38(35)44(39-18-10-13-32-27-34-14-4-9-20-42(46-34)43(32)39)33-24-21-29(22-25-33)31-23-26-41-37(28-31)36-16-6-8-19-40(36)45-41/h1-11,13-26,28,30H,12,27H2
InChIKeyIXLIORXSXCAWOP-UHFFFAOYSA-N
MW609.79 g/mol
LogP12.41
Rot. Bonds5

About N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine

N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine (PubChem CID 163664796) has the molecular formula C43H31NOS and a molecular weight of 609.79 g/mol. Its IUPAC name is N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine.

Molecular Properties

Compound NameN-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine
PubChem CID163664796
Molecular FormulaC43H31NOS
Molecular Weight609.79 g/mol
Exact Mass609.21
IUPAC NameN-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine
SMILESC1=CC=C2SC(=C1)Cc1cccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccccc3C3C=CC=CC3)c12
InChIInChI=1S/C43H31NOS/c1-2-11-30(12-3-1)35-15-5-7-17-38(35)44(39-18-10-13-32-27-34-14-4-9-20-42(46-34)43(32)39)33-24-21-29(22-25-33)31-23-26-41-37(28-31)36-16-6-8-19-40(36)45-41/h1-11,13-26,28,30H,12,27H2
InChIKeyIXLIORXSXCAWOP-UHFFFAOYSA-N
XLogP12.41
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine with MolForge

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Launch Full Analysis

Related Compounds

4-cyclohexa-2,4-dien-1-yl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 58569514
4-cyclohexa-2,4-dien-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,5-dien-1-yl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 144583029
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590
N-(4-dibenzofuran-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]aniline
CID 168789235
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
6-cyclohexa-2,4-dien-1-yl-3-phenyldibenzofuran
CID 175970496
3-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[4-(8-phenyldibenzofuran-2-yl)phenyl]indole
CID 126620697
1-N-dibenzofuran-2-yl-1-N,5-N-diphenyl-5-N-(4-phenylphenyl)naphthalene-1,5-diamine
CID 166917710
N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-3-yl-2-phenylphenyl)-9-phenylcarbazol-3-amine
CID 170136908
10-cyclohexa-2,4-dien-1-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 170241321
N-dibenzofuran-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 121325419
3-dibenzofuran-2-yl-N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 118428337

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine?
The IUPAC name of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine (CID 163664796) is N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine.
What is the SMILES notation for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine?
The canonical SMILES for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine is C1=CC=C2SC(=C1)Cc1cccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccccc3C3C=CC=CC3)c12.
What is the InChIKey of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine?
The InChIKey is IXLIORXSXCAWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NOS/c1-2-11-30(12-3-1)35-15-5-7-17-38(35)44(39-18-10-13-32-27-34-14-4-9-20-42(46-34)43(32)39)33-24-21-29(22-25-33)31-23-26-41-37(28-31)36-16-6-8-19-40(36)45-41/h1-11,13-26,28,30H,12,27H2.
What are the key properties of N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine?
N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine has a molecular weight of 609.79 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-2,4-dien-1-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)-14-thiatricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaen-3-amine is sourced from PubChem (CID 163664796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).