N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine

C46H29FN2S — CID 90360941

IUPACN-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine
SMILESFc1ccccc1N(c1ccccc1)c1ccc2sc3cc(/C=C/c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)ccc3c2c1
InChIInChI=1S/C46H29FN2S/c47-39-15-7-8-16-40(39)48(33-11-3-1-4-12-33)35-23-27-43-38(29-35)37-24-19-30(28-44(37)50-43)18-20-31-22-26-42-46-36(31)25-21-32-10-9-17-41(45(32)46)49(42)34-13-5-2-6-14-34/h1-29H/b20-18+
InChIKeyBNLLHSCFRCXQSL-CZIZESTLSA-N
MW660.82 g/mol
LogP13.52
Rot. Bonds6

About N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine

N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine (PubChem CID 90360941) has the molecular formula C46H29FN2S and a molecular weight of 660.82 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine
PubChem CID90360941
Molecular FormulaC46H29FN2S
Molecular Weight660.82 g/mol
Exact Mass660.20
IUPAC NameN-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine
SMILESFc1ccccc1N(c1ccccc1)c1ccc2sc3cc(/C=C/c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)ccc3c2c1
InChIInChI=1S/C46H29FN2S/c47-39-15-7-8-16-40(39)48(33-11-3-1-4-12-33)35-23-27-43-38(29-35)37-24-19-30(28-44(37)50-43)18-20-31-22-26-42-46-36(31)25-21-32-10-9-17-41(45(32)46)49(42)34-13-5-2-6-14-34/h1-29H/b20-18+
InChIKeyBNLLHSCFRCXQSL-CZIZESTLSA-N
XLogP13.52
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine with MolForge

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Related Compounds

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CID 57884536

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine?
The IUPAC name of N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine (CID 90360941) is N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine is Fc1ccccc1N(c1ccccc1)c1ccc2sc3cc(/C=C/c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)ccc3c2c1.
What is the InChIKey of N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine?
The InChIKey is BNLLHSCFRCXQSL-CZIZESTLSA-N. The full InChI is InChI=1S/C46H29FN2S/c47-39-15-7-8-16-40(39)48(33-11-3-1-4-12-33)35-23-27-43-38(29-35)37-24-19-30(28-44(37)50-43)18-20-31-22-26-42-46-36(31)25-21-32-10-9-17-41(45(32)46)49(42)34-13-5-2-6-14-34/h1-29H/b20-18+.
What are the key properties of N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine?
N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine has a molecular weight of 660.82 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-phenyl-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)ethenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 90360941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).