N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine

C43H35FN2OS — CID 166957397

IUPACN-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine
SMILESC=Cc1c(/C=C\N(C2=Cc3c4c(n(C5=CC=C(F)CC5)c3CC2)CCC(C)=C4)c2cccc3oc4ccccc4c23)sc2ccccc12
InChIInChI=1S/C43H35FN2OS/c1-3-31-32-9-5-7-14-41(32)48-42(31)23-24-45(38-11-8-13-40-43(38)33-10-4-6-12-39(33)47-40)30-20-22-37-35(26-30)34-25-27(2)15-21-36(34)46(37)29-18-16-28(44)17-19-29/h3-14,16,18,23-26H,1,15,17,19-22H2,2H3/b24-23-
InChIKeyGSETWZGNKLWYKX-VHXPQNKSSA-N
MW646.83 g/mol
LogP12.55
Rot. Bonds6

About N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine

N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine (PubChem CID 166957397) has the molecular formula C43H35FN2OS and a molecular weight of 646.83 g/mol. Its IUPAC name is N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine
PubChem CID166957397
Molecular FormulaC43H35FN2OS
Molecular Weight646.83 g/mol
Exact Mass646.25
IUPAC NameN-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine
SMILESC=Cc1c(/C=C\N(C2=Cc3c4c(n(C5=CC=C(F)CC5)c3CC2)CCC(C)=C4)c2cccc3oc4ccccc4c23)sc2ccccc12
InChIInChI=1S/C43H35FN2OS/c1-3-31-32-9-5-7-14-41(32)48-42(31)23-24-45(38-11-8-13-40-43(38)33-10-4-6-12-39(33)47-40)30-20-22-37-35(26-30)34-25-27(2)15-21-36(34)46(37)29-18-16-28(44)17-19-29/h3-14,16,18,23-26H,1,15,17,19-22H2,2H3/b24-23-
InChIKeyGSETWZGNKLWYKX-VHXPQNKSSA-N
XLogP12.55
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine?
The IUPAC name of N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine (CID 166957397) is N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine.
What is the SMILES notation for N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine?
The canonical SMILES for N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine is C=Cc1c(/C=C\N(C2=Cc3c4c(n(C5=CC=C(F)CC5)c3CC2)CCC(C)=C4)c2cccc3oc4ccccc4c23)sc2ccccc12.
What is the InChIKey of N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine?
The InChIKey is GSETWZGNKLWYKX-VHXPQNKSSA-N. The full InChI is InChI=1S/C43H35FN2OS/c1-3-31-32-9-5-7-14-41(32)48-42(31)23-24-45(38-11-8-13-40-43(38)33-10-4-6-12-39(33)47-40)30-20-22-37-35(26-30)34-25-27(2)15-21-36(34)46(37)29-18-16-28(44)17-19-29/h3-14,16,18,23-26H,1,15,17,19-22H2,2H3/b24-23-.
What are the key properties of N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine?
N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine has a molecular weight of 646.83 g/mol, XLogP of 12.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 166957397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).