3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile

C59H36N4 — CID 137494744

IUPAC3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile
SMILESN#Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2cc3cc(N(c5ccccc5)c5cccc(C#N)c5)ccc3cc2-4)c1
InChIInChI=1S/C59H36N4/c60-37-39-13-11-19-47(29-39)62(45-15-3-1-4-16-45)49-27-25-41-33-53-54-34-42-26-28-50(63(46-17-5-2-6-18-46)48-20-12-14-40(30-48)38-61)32-44(42)36-58(54)59(57(53)35-43(41)31-49)55-23-9-7-21-51(55)52-22-8-10-24-56(52)59/h1-36H
InChIKeyZHXWEAKDYLOFNE-UHFFFAOYSA-N
MW800.97 g/mol
LogP15.02
Rot. Bonds6

About 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile

3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile (PubChem CID 137494744) has the molecular formula C59H36N4 and a molecular weight of 800.97 g/mol. Its IUPAC name is 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile.

Molecular Properties

Compound Name3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile
PubChem CID137494744
Molecular FormulaC59H36N4
Molecular Weight800.97 g/mol
Exact Mass800.29
IUPAC Name3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile
SMILESN#Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2cc3cc(N(c5ccccc5)c5cccc(C#N)c5)ccc3cc2-4)c1
InChIInChI=1S/C59H36N4/c60-37-39-13-11-19-47(29-39)62(45-15-3-1-4-16-45)49-27-25-41-33-53-54-34-42-26-28-50(63(46-17-5-2-6-18-46)48-20-12-14-40(30-48)38-61)32-44(42)36-58(54)59(57(53)35-43(41)31-49)55-23-9-7-21-51(55)52-22-8-10-24-56(52)59/h1-36H
InChIKeyZHXWEAKDYLOFNE-UHFFFAOYSA-N
XLogP15.02
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile with MolForge

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Related Compounds

3-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanilino)benzonitrile
CID 137494470
4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile
CID 139568322
7-N',17-N'-diphenyl-7-N',17-N'-bis(4-phenylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 137493907
3-(N-[7'-(N-(3-cyanophenyl)anilino)spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-yl]anilino)benzonitrile
CID 137493930
7-N',17-N'-bis(3-methylphenyl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine;7-N',17-N'-bis(4-methylphenyl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 158059948
N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)spiro[benzo[b]fluorene-11,9'-fluorene]-2'-amine
CID 134215993
N,N-diphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193979
N-(3,4-dimethylphenyl)-N-phenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-amine
CID 137493782
6-N,16-N-bis(9,9-diphenylfluoren-2-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033580
N-(9,9-diphenylfluoren-2-yl)-N-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193981
7-N',17-N'-diphenyl-7-N'-(3-silylphenyl)-17-N'-(3-trimethylsilylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 146775292
3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile
CID 146601456

Frequently Asked Questions

What is the IUPAC name of 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile?
The IUPAC name of 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile (CID 137494744) is 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile.
What is the SMILES notation for 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile?
The canonical SMILES for 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile is N#Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2cc3cc(N(c5ccccc5)c5cccc(C#N)c5)ccc3cc2-4)c1.
What is the InChIKey of 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile?
The InChIKey is ZHXWEAKDYLOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4/c60-37-39-13-11-19-47(29-39)62(45-15-3-1-4-16-45)49-27-25-41-33-53-54-34-42-26-28-50(63(46-17-5-2-6-18-46)48-20-12-14-40(30-48)38-61)32-44(42)36-58(54)59(57(53)35-43(41)31-49)55-23-9-7-21-51(55)52-22-8-10-24-56(52)59/h1-36H.
What are the key properties of 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile?
3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile has a molecular weight of 800.97 g/mol, XLogP of 15.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile is sourced from PubChem (CID 137494744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).