4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline

C47H32Br2N4 — CID 171037584

IUPAC4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline
SMILESBrc1cnc2c(c1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1cc(Br)cnc1-2
InChIInChI=1S/C47H32Br2N4/c48-35-29-43-45(50-31-35)46-44(30-36(49)32-51-46)47(43,33-21-25-41(26-22-33)52(37-13-5-1-6-14-37)38-15-7-2-8-16-38)34-23-27-42(28-24-34)53(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H
InChIKeyLJRYWRURSGIWRH-UHFFFAOYSA-N
MW812.61 g/mol
LogP13.30
Rot. Bonds8

About 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline

4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline (PubChem CID 171037584) has the molecular formula C47H32Br2N4 and a molecular weight of 812.61 g/mol. Its IUPAC name is 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline
PubChem CID171037584
Molecular FormulaC47H32Br2N4
Molecular Weight812.61 g/mol
Exact Mass810.10
IUPAC Name4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline
SMILESBrc1cnc2c(c1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1cc(Br)cnc1-2
InChIInChI=1S/C47H32Br2N4/c48-35-29-43-45(50-31-35)46-44(30-36(49)32-51-46)47(43,33-21-25-41(26-22-33)52(37-13-5-1-6-14-37)38-15-7-2-8-16-38)34-23-27-42(28-24-34)53(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H
InChIKeyLJRYWRURSGIWRH-UHFFFAOYSA-N
XLogP13.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.61
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline (CID 171037584) is 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline is Brc1cnc2c(c1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1cc(Br)cnc1-2.
What is the InChIKey of 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline?
The InChIKey is LJRYWRURSGIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32Br2N4/c48-35-29-43-45(50-31-35)46-44(30-36(49)32-51-46)47(43,33-21-25-41(26-22-33)52(37-13-5-1-6-14-37)38-15-7-2-8-16-38)34-23-27-42(28-24-34)53(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H.
What are the key properties of 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline?
4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline has a molecular weight of 812.61 g/mol, XLogP of 13.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,11-dibromo-8-[4-(N-phenylanilino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-diphenylaniline is sourced from PubChem (CID 171037584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).