(2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one

C41H39IN2O3S — CID 89134492

IUPAC(2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one
SMILESC=C/C=C\C(=C/C)CO/N=C(\CCSc1ccc(CI)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
InChIInChI=1S/C41H39IN2O3S/c1-5-8-12-29(6-2)27-47-43-37(22-23-48-33-18-14-30(26-42)15-19-33)41(46)32-17-21-39-36(25-32)35-24-31(16-20-38(35)44(39)7-3)40(45)34-13-10-9-11-28(34)4/h5-6,8-21,24-25H,1,7,22-23,26-27H2,2-4H3/b12-8-,29-6+,43-37+
InChIKeySNIZWMXXLVHUBK-MEQKHZCJSA-N
MW766.75 g/mol
LogP10.72
Rot. Bonds15

About (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one

(2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one (PubChem CID 89134492) has the molecular formula C41H39IN2O3S and a molecular weight of 766.75 g/mol. Its IUPAC name is (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one.

Molecular Properties

Compound Name(2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one
PubChem CID89134492
Molecular FormulaC41H39IN2O3S
Molecular Weight766.75 g/mol
Exact Mass766.17
IUPAC Name(2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one
SMILESC=C/C=C\C(=C/C)CO/N=C(\CCSc1ccc(CI)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
InChIInChI=1S/C41H39IN2O3S/c1-5-8-12-29(6-2)27-47-43-37(22-23-48-33-18-14-30(26-42)15-19-33)41(46)32-17-21-39-36(25-32)35-24-31(16-20-38(35)44(39)7-3)40(45)34-13-10-9-11-28(34)4/h5-6,8-21,24-25H,1,7,22-23,26-27H2,2-4H3/b12-8-,29-6+,43-37+
InChIKeySNIZWMXXLVHUBK-MEQKHZCJSA-N
XLogP10.72
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one?
The IUPAC name of (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one (CID 89134492) is (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one.
What is the SMILES notation for (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one?
The canonical SMILES for (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one is C=C/C=C\C(=C/C)CO/N=C(\CCSc1ccc(CI)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.
What is the InChIKey of (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one?
The InChIKey is SNIZWMXXLVHUBK-MEQKHZCJSA-N. The full InChI is InChI=1S/C41H39IN2O3S/c1-5-8-12-29(6-2)27-47-43-37(22-23-48-33-18-14-30(26-42)15-19-33)41(46)32-17-21-39-36(25-32)35-24-31(16-20-38(35)44(39)7-3)40(45)34-13-10-9-11-28(34)4/h5-6,8-21,24-25H,1,7,22-23,26-27H2,2-4H3/b12-8-,29-6+,43-37+.
What are the key properties of (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one?
(2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one has a molecular weight of 766.75 g/mol, XLogP of 10.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,3Z)-2-ethylidenehexa-3,5-dienoxy]imino-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-[4-(iodomethyl)phenyl]sulfanylbutan-1-one is sourced from PubChem (CID 89134492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).