2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile

C46H28N2 — CID 137494424

About 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile

2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile (PubChem CID 137494424) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile
• PubChem CID: 137494424
• Molecular Formula: C46H28N2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.23
• IUPAC Name: 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile
• SMILES: N#Cc1ccccc1N(c1ccccc1)c1ccc2c3c(ccc2c1)-c1cc2ccccc2cc1C31c2ccccc2-c2ccccc21
• InChI: InChI=1S/C46H28N2/c47-29-33-14-6-11-21-44(33)48(34-15-2-1-3-16-34)35-23-25-36-32(26-35)22-24-39-40-27-30-12-4-5-13-31(30)28-43(40)46(45(36)39)41-19-9-7-17-37(41)38-18-8-10-20-42(38)46/h1-28H
• InChIKey: XWWXYHFPNJTGIR-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 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile?

The IUPAC name of 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile (CID 137494424) is 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile.

What is the SMILES notation for 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile?

The canonical SMILES for 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile is N#Cc1ccccc1N(c1ccccc1)c1ccc2c3c(ccc2c1)-c1cc2ccccc2cc1C31c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile?

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

What are the key properties of 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile?

2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-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 2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile is sourced from PubChem (CID 137494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).