(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one

C27H25NO — CID 23460816

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)C2CCC3c3ccccc32)cc1
InChIInChI=1S/C27H25NO/c1-28(2)20-11-7-18(8-12-20)9-16-27(29)19-10-13-24-23-14-15-25(26(24)17-19)22-6-4-3-5-21(22)23/h3-13,16-17,23,25H,14-15H2,1-2H3/b16-9+
InChIKeyHHPNBRBZHGXNNE-CXUHLZMHSA-N
MW379.50 g/mol
LogP6.02
Rot. Bonds4

About (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one (PubChem CID 23460816) has the molecular formula C27H25NO and a molecular weight of 379.50 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one
PubChem CID23460816
Molecular FormulaC27H25NO
Molecular Weight379.50 g/mol
Exact Mass379.19
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)C2CCC3c3ccccc32)cc1
InChIInChI=1S/C27H25NO/c1-28(2)20-11-7-18(8-12-20)9-16-27(29)19-10-13-24-23-14-15-25(26(24)17-19)22-6-4-3-5-21(22)23/h3-13,16-17,23,25H,14-15H2,1-2H3/b16-9+
InChIKeyHHPNBRBZHGXNNE-CXUHLZMHSA-N
XLogP6.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one (CID 23460816) is (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)C2CCC3c3ccccc32)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one?
The InChIKey is HHPNBRBZHGXNNE-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H25NO/c1-28(2)20-11-7-18(8-12-20)9-16-27(29)19-10-13-24-23-14-15-25(26(24)17-19)22-6-4-3-5-21(22)23/h3-13,16-17,23,25H,14-15H2,1-2H3/b16-9+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one has a molecular weight of 379.50 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-(4-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)prop-2-en-1-one is sourced from PubChem (CID 23460816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).