4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile

C44H34ClN3 — CID 167288748

IUPAC4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc3c(c2)-c2ccccc2C32CC3CCC2C3)c2cccc(N(c3ccccc3)c3ccccc3)c2Cl)cc1
InChIInChI=1S/C44H34ClN3/c45-43-41(47(33-10-3-1-4-11-33)34-12-5-2-6-13-34)16-9-17-42(43)48(35-22-19-30(29-46)20-23-35)36-24-25-40-38(27-36)37-14-7-8-15-39(37)44(40)28-31-18-21-32(44)26-31/h1-17,19-20,22-25,27,31-32H,18,21,26,28H2
InChIKeyNZSNBFJNKYZGEN-UHFFFAOYSA-N
MW640.23 g/mol
LogP12.24
Rot. Bonds6

About 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile

4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile (PubChem CID 167288748) has the molecular formula C44H34ClN3 and a molecular weight of 640.23 g/mol. Its IUPAC name is 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile.

Molecular Properties

Compound Name4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile
PubChem CID167288748
Molecular FormulaC44H34ClN3
Molecular Weight640.23 g/mol
Exact Mass639.24
IUPAC Name4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc3c(c2)-c2ccccc2C32CC3CCC2C3)c2cccc(N(c3ccccc3)c3ccccc3)c2Cl)cc1
InChIInChI=1S/C44H34ClN3/c45-43-41(47(33-10-3-1-4-11-33)34-12-5-2-6-13-34)16-9-17-42(43)48(35-22-19-30(29-46)20-23-35)36-24-25-40-38(27-36)37-14-7-8-15-39(37)44(40)28-31-18-21-32(44)26-31/h1-17,19-20,22-25,27,31-32H,18,21,26,28H2
InChIKeyNZSNBFJNKYZGEN-UHFFFAOYSA-N
XLogP12.24
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.23
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile?
The IUPAC name of 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile (CID 167288748) is 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile.
What is the SMILES notation for 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile?
The canonical SMILES for 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile is N#Cc1ccc(N(c2ccc3c(c2)-c2ccccc2C32CC3CCC2C3)c2cccc(N(c3ccccc3)c3ccccc3)c2Cl)cc1.
What is the InChIKey of 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile?
The InChIKey is NZSNBFJNKYZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34ClN3/c45-43-41(47(33-10-3-1-4-11-33)34-12-5-2-6-13-34)16-9-17-42(43)48(35-22-19-30(29-46)20-23-35)36-24-25-40-38(27-36)37-14-7-8-15-39(37)44(40)28-31-18-21-32(44)26-31/h1-17,19-20,22-25,27,31-32H,18,21,26,28H2.
What are the key properties of 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile?
4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile has a molecular weight of 640.23 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(N-phenylanilino)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylanilino]benzonitrile is sourced from PubChem (CID 167288748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).