3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

C59H36N4O — CID 146656087

About 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (PubChem CID 146656087) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].

Molecular Properties

• Compound Name: 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
• PubChem CID: 146656087
• Molecular Formula: C59H36N4O
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.29
• IUPAC Name: 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc4C54c5cccnc5-c5ncccc54)ccc32)cc1
• InChI: InChI=1S/C59H36N4O/c1-3-14-40(15-4-1)62-51-24-9-7-18-43(51)45-34-37(27-30-53(45)62)38-26-29-47-55(36-38)64-58-42(20-11-21-50(58)59(47)48-22-12-32-60-56(48)57-49(59)23-13-33-61-57)39-28-31-54-46(35-39)44-19-8-10-25-52(44)63(54)41-16-5-2-6-17-41/h1-36H
• InChIKey: JFYLANLDJSGAFI-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

The IUPAC name of 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (CID 146656087) is 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].

What is the SMILES notation for 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

The canonical SMILES for 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)Oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc4C54c5cccnc5-c5ncccc54)ccc32)cc1.

What is the InChIKey of 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

The InChIKey is JFYLANLDJSGAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-3-14-40(15-4-1)62-51-24-9-7-18-43(51)45-34-37(27-30-53(45)62)38-26-29-47-55(36-38)64-58-42(20-11-21-50(58)59(47)48-22-12-32-60-56(48)57-49(59)23-13-33-61-57)39-28-31-54-46(35-39)44-19-8-10-25-52(44)63(54)41-16-5-2-6-17-41/h1-36H.

What are the key properties of 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] has a molecular weight of 816.96 g/mol, XLogP of 14.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is sourced from PubChem (CID 146656087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).