N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine

C43H32N2OS — CID 167452965

IUPACN-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine
SMILESC=Nc1cc(-c2ccccc2)c2oc3ccccc3c2c1SCc1ccc(-n2c3ccccc3c3cc(/C=C\C=C/C)ccc32)cc1
InChIInChI=1S/C43H32N2OS/c1-3-4-6-13-29-22-25-39-36(26-29)33-16-9-11-18-38(33)45(39)32-23-20-30(21-24-32)28-47-43-37(44-2)27-35(31-14-7-5-8-15-31)42-41(43)34-17-10-12-19-40(34)46-42/h3-27H,2,28H2,1H3/b4-3-,13-6-
InChIKeyWKFHVMRRBJNLCT-GBISSKHRSA-N
MW624.81 g/mol
LogP12.56
Rot. Bonds8

About N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine

N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine (PubChem CID 167452965) has the molecular formula C43H32N2OS and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine.

Molecular Properties

Compound NameN-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine
PubChem CID167452965
Molecular FormulaC43H32N2OS
Molecular Weight624.81 g/mol
Exact Mass624.22
IUPAC NameN-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine
SMILESC=Nc1cc(-c2ccccc2)c2oc3ccccc3c2c1SCc1ccc(-n2c3ccccc3c3cc(/C=C\C=C/C)ccc32)cc1
InChIInChI=1S/C43H32N2OS/c1-3-4-6-13-29-22-25-39-36(26-29)33-16-9-11-18-38(33)45(39)32-23-20-30(21-24-32)28-47-43-37(44-2)27-35(31-14-7-5-8-15-31)42-41(43)34-17-10-12-19-40(34)46-42/h3-27H,2,28H2,1H3/b4-3-,13-6-
InChIKeyWKFHVMRRBJNLCT-GBISSKHRSA-N
XLogP12.56
TPSA30.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine with MolForge

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Related Compounds

N'-[2-[[8-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenyldibenzofuran-1-yl]methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide
CID 170068094
12-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzofuro[3,2-a]carbazole
CID 134530401
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-9-(4-methylphenyl)-6-phenylcarbazole
CID 143904791
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]carbazole
CID 149165800
12-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-a]carbazole
CID 134530399
3-(9-phenylcarbazol-3-yl)-9-[1-(4-phenylphenyl)dibenzofuran-4-yl]carbazole
CID 162489014
3-dibenzofuran-2-yl-9-[4-[3-(3-phenylphenyl)phenyl]phenyl]carbazole;(3Z)-penta-1,3-diene
CID 144644629
3-(9-phenylcarbazol-2-yl)-9-(4-phenyldibenzofuran-1-yl)carbazole
CID 167200371
12-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-a]carbazole
CID 134530273
9-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 167329299
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 134313296
2-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)dibenzofuran-1-yl]carbazole
CID 167200305

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine?
The IUPAC name of N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine (CID 167452965) is N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine.
What is the SMILES notation for N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine?
The canonical SMILES for N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine is C=Nc1cc(-c2ccccc2)c2oc3ccccc3c2c1SCc1ccc(-n2c3ccccc3c3cc(/C=C\C=C/C)ccc32)cc1.
What is the InChIKey of N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine?
The InChIKey is WKFHVMRRBJNLCT-GBISSKHRSA-N. The full InChI is InChI=1S/C43H32N2OS/c1-3-4-6-13-29-22-25-39-36(26-29)33-16-9-11-18-38(33)45(39)32-23-20-30(21-24-32)28-47-43-37(44-2)27-35(31-14-7-5-8-15-31)42-41(43)34-17-10-12-19-40(34)46-42/h3-27H,2,28H2,1H3/b4-3-,13-6-.
What are the key properties of N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine?
N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine has a molecular weight of 624.81 g/mol, XLogP of 12.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-[(1Z,3Z)-penta-1,3-dienyl]carbazol-9-yl]phenyl]methylsulfanyl]-4-phenyldibenzofuran-2-yl]methanimine is sourced from PubChem (CID 167452965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).