7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C53H31N3S — CID 154600736

About 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 154600736) has the molecular formula C53H31N3S and a molecular weight of 741.92 g/mol. Its IUPAC name is 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
• PubChem CID: 154600736
• Molecular Formula: C53H31N3S
• Molecular Weight: 741.92 g/mol
• Exact Mass: 741.22
• IUPAC Name: 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2nc(-c3ccc4ccccc4c3)c3ccc4sc5ccc6ccccc6c5c4c3n2)c2ccccc21
• InChI: InChI=1S/C53H31N3S/c1-2-15-34-31-35(26-25-32(34)13-1)50-39-28-30-47-49(48-36-16-4-3-14-33(36)27-29-46(48)57-47)51(39)55-52(54-50)56-44-23-11-9-21-42(44)53(43-22-10-12-24-45(43)56)40-19-7-5-17-37(40)38-18-6-8-20-41(38)53/h1-31H
• InChIKey: DOZZFKWTOUWOLY-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.92
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

The IUPAC name of 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 154600736) is 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

What is the SMILES notation for 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

The canonical SMILES for 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2nc(-c3ccc4ccccc4c3)c3ccc4sc5ccc6ccccc6c5c4c3n2)c2ccccc21.

What is the InChIKey of 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

The InChIKey is DOZZFKWTOUWOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3S/c1-2-15-34-31-35(26-25-32(34)13-1)50-39-28-30-47-49(48-36-16-4-3-14-33(36)27-29-46(48)57-47)51(39)55-52(54-50)56-44-23-11-9-21-42(44)53(43-22-10-12-24-45(43)56)40-19-7-5-17-37(40)38-18-6-8-20-41(38)53/h1-31H.

What are the key properties of 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?

7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 741.92 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 154600736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).