7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile

C45H27N3S — CID 155066069

About 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile

7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile (PubChem CID 155066069) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
• PubChem CID: 155066069
• Molecular Formula: C45H27N3S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.19
• IUPAC Name: 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
• SMILES: N#CC1=CC2C(C=C1)c1ccc(-c3ccc(-c4ccc5nc6c7ccccc7sc6n5c4)cc3)cc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C45H27N3S/c46-25-27-13-20-34-35-21-18-30(24-40(35)45(39(34)23-27)37-10-4-1-7-32(37)33-8-2-5-11-38(33)45)28-14-16-29(17-15-28)31-19-22-42-47-43-36-9-3-6-12-41(36)49-44(43)48(42)26-31/h1-24,26,34,39H
• InChIKey: FTTXDZINCIRUSE-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 41.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?

The IUPAC name of 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile (CID 155066069) is 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile.

What is the SMILES notation for 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?

The canonical SMILES for 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile is N#CC1=CC2C(C=C1)c1ccc(-c3ccc(-c4ccc5nc6c7ccccc7sc6n5c4)cc3)cc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?

The InChIKey is FTTXDZINCIRUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c46-25-27-13-20-34-35-21-18-30(24-40(35)45(39(34)23-27)37-10-4-1-7-32(37)33-8-2-5-11-38(33)45)28-14-16-29(17-15-28)31-19-22-42-47-43-36-9-3-6-12-41(36)49-44(43)48(42)26-31/h1-24,26,34,39H.

What are the key properties of 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?

7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile has a molecular weight of 641.80 g/mol, XLogP of 11.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile is sourced from PubChem (CID 155066069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).