[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate

C27H15F6N3O2 — CID 146888373

IUPAC[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/N=C2\Nc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c4cccc2c34)nc1
InChIInChI=1S/C27H15F6N3O2/c1-2-23(37)38-15-7-11-22(34-13-15)36-25-19-5-3-4-18-16(9-10-21(35-25)24(18)19)17-8-6-14(26(28,29)30)12-20(17)27(31,32)33/h2-13H,1H2,(H,34,35,36)
InChIKeySXZLXHWAKLMHKL-UHFFFAOYSA-N
MW527.42 g/mol
LogP7.53
Rot. Bonds4

About [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate

[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate (PubChem CID 146888373) has the molecular formula C27H15F6N3O2 and a molecular weight of 527.42 g/mol. Its IUPAC name is [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate.

Molecular Properties

Compound Name[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate
PubChem CID146888373
Molecular FormulaC27H15F6N3O2
Molecular Weight527.42 g/mol
Exact Mass527.11
IUPAC Name[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/N=C2\Nc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c4cccc2c34)nc1
InChIInChI=1S/C27H15F6N3O2/c1-2-23(37)38-15-7-11-22(34-13-15)36-25-19-5-3-4-18-16(9-10-21(35-25)24(18)19)17-8-6-14(26(28,29)30)12-20(17)27(31,32)33/h2-13H,1H2,(H,34,35,36)
InChIKeySXZLXHWAKLMHKL-UHFFFAOYSA-N
XLogP7.53
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate?
The IUPAC name of [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate (CID 146888373) is [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate.
What is the SMILES notation for [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate?
The canonical SMILES for [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate is C=CC(=O)Oc1ccc(/N=C2\Nc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c4cccc2c34)nc1.
What is the InChIKey of [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate?
The InChIKey is SXZLXHWAKLMHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F6N3O2/c1-2-23(37)38-15-7-11-22(34-13-15)36-25-19-5-3-4-18-16(9-10-21(35-25)24(18)19)17-8-6-14(26(28,29)30)12-20(17)27(31,32)33/h2-13H,1H2,(H,34,35,36).
What are the key properties of [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate?
[6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate has a molecular weight of 527.42 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-[2,4-bis(trifluoromethyl)phenyl]-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl] prop-2-enoate is sourced from PubChem (CID 146888373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).