N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide

C28H16N12O2 — CID 10674257

IUPACN-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2c3nc(C#N)c(C#N)nc3N(c3ccc(NC(C)=O)cc3)c3nc(C#N)c(C#N)nc32)cc1
InChIInChI=1S/C28H16N12O2/c1-15(41)33-17-3-7-19(8-4-17)39-25-27(37-23(13-31)21(11-29)35-25)40(20-9-5-18(6-10-20)34-16(2)42)28-26(39)36-22(12-30)24(14-32)38-28/h3-10H,1-2H3,(H,33,41)(H,34,42)
InChIKeyINJJUESDIDZBBU-UHFFFAOYSA-N
MW552.52 g/mol
LogP3.92
Rot. Bonds4

About N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide

N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide (PubChem CID 10674257) has the molecular formula C28H16N12O2 and a molecular weight of 552.52 g/mol. Its IUPAC name is N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide
PubChem CID10674257
Molecular FormulaC28H16N12O2
Molecular Weight552.52 g/mol
Exact Mass552.15
IUPAC NameN-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2c3nc(C#N)c(C#N)nc3N(c3ccc(NC(C)=O)cc3)c3nc(C#N)c(C#N)nc32)cc1
InChIInChI=1S/C28H16N12O2/c1-15(41)33-17-3-7-19(8-4-17)39-25-27(37-23(13-31)21(11-29)35-25)40(20-9-5-18(6-10-20)34-16(2)42)28-26(39)36-22(12-30)24(14-32)38-28/h3-10H,1-2H3,(H,33,41)(H,34,42)
InChIKeyINJJUESDIDZBBU-UHFFFAOYSA-N
XLogP3.92
TPSA211.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide (CID 10674257) is N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2c3nc(C#N)c(C#N)nc3N(c3ccc(NC(C)=O)cc3)c3nc(C#N)c(C#N)nc32)cc1.
What is the InChIKey of N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide?
The InChIKey is INJJUESDIDZBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N12O2/c1-15(41)33-17-3-7-19(8-4-17)39-25-27(37-23(13-31)21(11-29)35-25)40(20-9-5-18(6-10-20)34-16(2)42)28-26(39)36-22(12-30)24(14-32)38-28/h3-10H,1-2H3,(H,33,41)(H,34,42).
What are the key properties of N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide?
N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide has a molecular weight of 552.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide is sourced from PubChem (CID 10674257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).