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

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 851.03 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 Name: 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
• Molecular Formula: C63H38N4
• Molecular Weight: 851.03 g/mol
• Exact Mass: 850.31
• IUPAC Name: 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
• SMILES: N#Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3c2ccc2ccccc32)c2c-4ccc3cc(N(c4ccccc4)c4cccc(C#N)c4)ccc23)c1
• InChI: 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
• InChIKey: NEPYUIBBLACDKI-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.03
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 N#Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3c2ccc2ccccc32)c2c-4ccc3cc(N(c4ccccc4)c4cccc(C#N)c4)ccc23)c1.

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 851.03 g/mol, XLogP of 16.17, 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).