[5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone

C57H42N4O — CID 87412527

IUPAC[5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
SMILESC=C/C=C(\C=C=C/C=C\C=C/C)c1nc(-c2ccc3ccccc3c2)nc(-n2c3cc(C(=O)c4cccc5ccccc45)ccc3c3cc4c(cc32)-c2ccccc2C4(C)C)n1
InChIInChI=1S/C57H42N4O/c1-5-7-8-9-10-11-22-39(19-6-2)54-58-55(42-30-29-37-20-12-13-23-40(37)33-42)60-56(59-54)61-51-34-41(53(62)46-27-18-24-38-21-14-15-25-43(38)46)31-32-45(51)48-35-50-47(36-52(48)61)44-26-16-17-28-49(44)57(50,3)4/h5-10,12-36H,2H2,1,3-4H3/b7-5-,9-8-,39-19+
InChIKeyAKUIAWWUKSUAMU-FMVJSCAYSA-N
MW798.99 g/mol
LogP13.89
Rot. Bonds9

About [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone

[5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone (PubChem CID 87412527) has the molecular formula C57H42N4O and a molecular weight of 798.99 g/mol. Its IUPAC name is [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
PubChem CID87412527
Molecular FormulaC57H42N4O
Molecular Weight798.99 g/mol
Exact Mass798.34
IUPAC Name[5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone
SMILESC=C/C=C(\C=C=C/C=C\C=C/C)c1nc(-c2ccc3ccccc3c2)nc(-n2c3cc(C(=O)c4cccc5ccccc45)ccc3c3cc4c(cc32)-c2ccccc2C4(C)C)n1
InChIInChI=1S/C57H42N4O/c1-5-7-8-9-10-11-22-39(19-6-2)54-58-55(42-30-29-37-20-12-13-23-40(37)33-42)60-56(59-54)61-51-34-41(53(62)46-27-18-24-38-21-14-15-25-43(38)46)31-32-45(51)48-35-50-47(36-52(48)61)44-26-16-17-28-49(44)57(50,3)4/h5-10,12-36H,2H2,1,3-4H3/b7-5-,9-8-,39-19+
InChIKeyAKUIAWWUKSUAMU-FMVJSCAYSA-N
XLogP13.89
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.99
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone (CID 87412527) is [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone is C=C/C=C(\C=C=C/C=C\C=C/C)c1nc(-c2ccc3ccccc3c2)nc(-n2c3cc(C(=O)c4cccc5ccccc45)ccc3c3cc4c(cc32)-c2ccccc2C4(C)C)n1.
What is the InChIKey of [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
The InChIKey is AKUIAWWUKSUAMU-FMVJSCAYSA-N. The full InChI is InChI=1S/C57H42N4O/c1-5-7-8-9-10-11-22-39(19-6-2)54-58-55(42-30-29-37-20-12-13-23-40(37)33-42)60-56(59-54)61-51-34-41(53(62)46-27-18-24-38-21-14-15-25-43(38)46)31-32-45(51)48-35-50-47(36-52(48)61)44-26-16-17-28-49(44)57(50,3)4/h5-10,12-36H,2H2,1,3-4H3/b7-5-,9-8-,39-19+.
What are the key properties of [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone?
[5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 798.99 g/mol, XLogP of 13.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(3E,8Z,10Z)-dodeca-1,3,5,6,8,10-hexaen-4-yl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-11,11-dimethylindeno[1,2-b]carbazol-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 87412527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).