(E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

C49H39N3O2S — CID 102312523

IUPAC(E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1(CC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc3)cc21
InChIInChI=1S/C49H39N3O2S/c1-3-49(4-2)45-31-40(51(36-14-8-5-9-15-36)37-16-10-6-11-17-37)24-27-43(45)44-28-25-41(32-46(44)49)52(38-18-12-7-13-19-38)39-22-20-34(21-23-39)47-29-26-42(55-47)30-35(33-50)48(53)54/h5-32H,3-4H2,1-2H3,(H,53,54)/b35-30+
InChIKeyDHCQINXBBHFXRP-WUZYOQQESA-N
MW733.94 g/mol
LogP13.43
Rot. Bonds11

About (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102312523) has the molecular formula C49H39N3O2S and a molecular weight of 733.94 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102312523
Molecular FormulaC49H39N3O2S
Molecular Weight733.94 g/mol
Exact Mass733.28
IUPAC Name(E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1(CC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc3)cc21
InChIInChI=1S/C49H39N3O2S/c1-3-49(4-2)45-31-40(51(36-14-8-5-9-15-36)37-16-10-6-11-17-37)24-27-43(45)44-28-25-41(32-46(44)49)52(38-18-12-7-13-19-38)39-22-20-34(21-23-39)47-29-26-42(55-47)30-35(33-50)48(53)54/h5-32H,3-4H2,1-2H3,(H,53,54)/b35-30+
InChIKeyDHCQINXBBHFXRP-WUZYOQQESA-N
XLogP13.43
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 102312523) is (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is CCC1(CC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)cc3)cc21.
What is the InChIKey of (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DHCQINXBBHFXRP-WUZYOQQESA-N. The full InChI is InChI=1S/C49H39N3O2S/c1-3-49(4-2)45-31-40(51(36-14-8-5-9-15-36)37-16-10-6-11-17-37)24-27-43(45)44-28-25-41(32-46(44)49)52(38-18-12-7-13-19-38)39-22-20-34(21-23-39)47-29-26-42(55-47)30-35(33-50)48(53)54/h5-32H,3-4H2,1-2H3,(H,53,54)/b35-30+.
What are the key properties of (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 733.94 g/mol, XLogP of 13.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102312523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).