N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine

C45H28FN3O — CID 121474120

IUPACN-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine
SMILESFc1ccccc1N(c1ccc2oc3cc(/C=C/c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)ccc3c2c1)c1ccccn1
InChIInChI=1S/C45H28FN3O/c46-37-12-4-5-13-38(37)49(43-15-6-7-24-47-43)34-21-23-41-36(28-34)35-22-18-29(27-42(35)50-41)16-17-30-25-32-20-19-31-9-8-14-39-44(31)45(32)40(26-30)48(39)33-10-2-1-3-11-33/h1-28H/b17-16+
InChIKeyRUBQYJWCNBJHBZ-WUKNDPDISA-N
MW645.74 g/mol
LogP12.45
Rot. Bonds6

About N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine

N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine (PubChem CID 121474120) has the molecular formula C45H28FN3O and a molecular weight of 645.74 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine
PubChem CID121474120
Molecular FormulaC45H28FN3O
Molecular Weight645.74 g/mol
Exact Mass645.22
IUPAC NameN-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine
SMILESFc1ccccc1N(c1ccc2oc3cc(/C=C/c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)ccc3c2c1)c1ccccn1
InChIInChI=1S/C45H28FN3O/c46-37-12-4-5-13-38(37)49(43-15-6-7-24-47-43)34-21-23-41-36(28-34)35-22-18-29(27-42(35)50-41)16-17-30-25-32-20-19-31-9-8-14-39-44(31)45(32)40(26-30)48(39)33-10-2-1-3-11-33/h1-28H/b17-16+
InChIKeyRUBQYJWCNBJHBZ-WUKNDPDISA-N
XLogP12.45
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine?
The IUPAC name of N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine (CID 121474120) is N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine.
What is the SMILES notation for N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine?
The canonical SMILES for N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine is Fc1ccccc1N(c1ccc2oc3cc(/C=C/c4cc5ccc6cccc7c6c5c(c4)n7-c4ccccc4)ccc3c2c1)c1ccccn1.
What is the InChIKey of N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine?
The InChIKey is RUBQYJWCNBJHBZ-WUKNDPDISA-N. The full InChI is InChI=1S/C45H28FN3O/c46-37-12-4-5-13-38(37)49(43-15-6-7-24-47-43)34-21-23-41-36(28-34)35-22-18-29(27-42(35)50-41)16-17-30-25-32-20-19-31-9-8-14-39-44(31)45(32)40(26-30)48(39)33-10-2-1-3-11-33/h1-28H/b17-16+.
What are the key properties of N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine?
N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine has a molecular weight of 645.74 g/mol, XLogP of 12.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[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-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine is sourced from PubChem (CID 121474120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).