7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile

C44H27ClN2 — CID 155003667

IUPAC7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(Cl)cc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)c1-2
InChIInChI=1S/C44H27ClN2/c45-32-26-41-43(42(27-32)47(33-15-5-2-6-16-33)34-17-11-14-31(25-34)30-12-3-1-4-13-30)37-23-22-29(28-46)24-40(37)44(41)38-20-9-7-18-35(38)36-19-8-10-21-39(36)44/h1-27H
InChIKeyHHYRKHIGVBAEKC-UHFFFAOYSA-N
MW619.17 g/mol
LogP11.69
Rot. Bonds4

About 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 155003667) has the molecular formula C44H27ClN2 and a molecular weight of 619.17 g/mol. Its IUPAC name is 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID155003667
Molecular FormulaC44H27ClN2
Molecular Weight619.17 g/mol
Exact Mass618.19
IUPAC Name7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(Cl)cc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)c1-2
InChIInChI=1S/C44H27ClN2/c45-32-26-41-43(42(27-32)47(33-15-5-2-6-16-33)34-17-11-14-31(25-34)30-12-3-1-4-13-30)37-23-22-29(28-46)24-40(37)44(41)38-20-9-7-18-35(38)36-19-8-10-21-39(36)44/h1-27H
InChIKeyHHYRKHIGVBAEKC-UHFFFAOYSA-N
XLogP11.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N'-phenyl-4-N-(3-phenylphenyl)-2-N',4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915431
2'-chloro-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-9,9'-spirobi[fluorene]-4'-amine
CID 155003548
2-N'-phenyl-2-N'-(3-phenylphenyl)-4-N,4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915444
N-(9,9-diphenylfluoren-2-yl)-2'-phenyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-4'-amine
CID 163289480
7'-chloro-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 154935196
2-N,2-N',2-N',3'-tetraphenyl-2-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791748
7-chloro-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 154588610
N-[4-(4-phenylphenyl)phenyl]-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine;N-(3-phenylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine;N-(4-phenylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 158045243
N-phenyl-N-[3-phenyl-2-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 167293277
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]benzene-1,3-diamine
CID 146601554
4'-[2-[methyl-[2-(N-phenylanilino)phenyl]phosphoryl]phenyl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 122435498
N,2-diphenyl-N-[4-[4'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]phenyl]aniline
CID 140915383

Frequently Asked Questions

What is the IUPAC name of 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 155003667) is 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(Cl)cc(N(c3ccccc3)c3cccc(-c4ccccc4)c3)c1-2.
What is the InChIKey of 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is HHYRKHIGVBAEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27ClN2/c45-32-26-41-43(42(27-32)47(33-15-5-2-6-16-33)34-17-11-14-31(25-34)30-12-3-1-4-13-30)37-23-22-29(28-46)24-40(37)44(41)38-20-9-7-18-35(38)36-19-8-10-21-39(36)44/h1-27H.
What are the key properties of 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile?
7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 619.17 g/mol, XLogP of 11.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-5'-(N-(3-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 155003667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).