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

C63H38N4 — CID 137493930

IUPAC3-(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
SMILESC1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=C(C=C3)C5=C(C46C7=C(C8=CC=CC=C8C=C7)C9=CC=CC=C69)C=C1C=C(C=CC1=C5)N(C1=CC=CC=C1)C1=CC=CC(=C1)C#N)C1=CC=CC(=C1)C#N
InChIInChI=1S/C63H38N4/c64-39-41-13-11-20-49(33-41)66(47-16-3-1-4-17-47)51-28-25-44-37-57-55-30-26-45-35-52(67(48-18-5-2-6-19-48)50-21-12-14-42(34-50)40-65)29-31-54(45)62(55)63(60(57)38-46(44)36-51)58-24-10-9-23-56(58)61-53-22-8-7-15-43(53)27-32-59(61)63/h1-38H
InChIKeyNEPYUIBBLACDKI-UHFFFAOYSA-N
MW851.00 g/mol
LogP16.00
Rot. Bonds6

About 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

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 (PubChem CID 137493930) has the molecular formula C63H38N4 and a molecular weight of 851.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID137493930
Molecular FormulaC63H38N4
Molecular Weight851.00 g/mol
Exact Mass850.31
IUPAC Name3-(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
SMILESC1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=C(C=C3)C5=C(C46C7=C(C8=CC=CC=C8C=C7)C9=CC=CC=C69)C=C1C=C(C=CC1=C5)N(C1=CC=CC=C1)C1=CC=CC(=C1)C#N)C1=CC=CC(=C1)C#N
InChIInChI=1S/C63H38N4/c64-39-41-13-11-20-49(33-41)66(47-16-3-1-4-17-47)51-28-25-44-37-57-55-30-26-45-35-52(67(48-18-5-2-6-19-48)50-21-12-14-42(34-50)40-65)29-31-54(45)62(55)63(60(57)38-46(44)36-51)58-24-10-9-23-56(58)61-53-22-8-7-15-43(53)27-32-59(61)63/h1-38H
InChIKeyNEPYUIBBLACDKI-UHFFFAOYSA-N
XLogP16.00
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity1810

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC=C(C=C1)N(C2=CC3=C(C=C2)C4=C(C=C3)C5=C(C46C7=C(C8=CC=CC=C8C=C7)C9=CC=CC=C69)C=C1C=C(C=CC1=C5)N(C1=CC=CC=C1)C1=CC=CC(=C1)C#N)C1=CC=CC(=C1)C#N.
What is the InChIKey of 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?
The InChIKey is NEPYUIBBLACDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4/c64-39-41-13-11-20-49(33-41)66(47-16-3-1-4-17-47)51-28-25-44-37-57-55-30-26-45-35-52(67(48-18-5-2-6-19-48)50-21-12-14-42(34-50)40-65)29-31-54(45)62(55)63(60(57)38-46(44)36-51)58-24-10-9-23-56(58)61-53-22-8-7-15-43(53)27-32-59(61)63/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 851.00 g/mol, XLogP of 16.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137493930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).