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

C46H28N2 — CID 137494470

About 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

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 (PubChem CID 137494470) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137494470
• Molecular Formula: C46H28N2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.23
• IUPAC Name: 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
• SMILES: N#Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2ccc3ccccc3c2-4)c1
• InChI: InChI=1S/C46H28N2/c47-29-30-11-10-15-35(25-30)48(34-13-2-1-3-14-34)36-23-21-32-27-40-44(28-33(32)26-36)46(43-24-22-31-12-4-5-16-37(31)45(40)43)41-19-8-6-17-38(41)39-18-7-9-20-42(39)46/h1-28H
• InChIKey: NSTVGNJTIYMVFC-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1cccc(N(c2ccccc2)c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2ccc3ccccc3c2-4)c1.

What is the InChIKey of 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?

The InChIKey is NSTVGNJTIYMVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c47-29-30-11-10-15-35(25-30)48(34-13-2-1-3-14-34)36-23-21-32-27-40-44(28-33(32)26-36)46(43-24-22-31-12-4-5-16-37(31)45(40)43)41-19-8-6-17-38(41)39-18-7-9-20-42(39)46/h1-28H.

What are the key properties of 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?

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 has a molecular weight of 608.74 g/mol, XLogP of 11.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137494470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).