3',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

C47H28N4O — CID 146654396

IUPAC3',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESc1cnc2c(c1)C1(c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cccnc1-2
InChIInChI=1S/C47H28N4O/c1-5-17-39-31(11-1)32-12-2-6-18-40(32)50(39)29-21-23-35-43(27-29)52-44-28-30(51-41-19-7-3-13-33(41)34-14-4-8-20-42(34)51)22-24-36(44)47(35)37-15-9-25-48-45(37)46-38(47)16-10-26-49-46/h1-28H
InChIKeyVEBXJQSJSHRKGC-UHFFFAOYSA-N
MW664.77 g/mol
LogP11.14
Rot. Bonds2

About 3',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

3',6'-di(carbazol-9-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 146654396) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 3',6'-di(carbazol-9-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 Name3',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
PubChem CID146654396
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name3',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESc1cnc2c(c1)C1(c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cccnc1-2
InChIInChI=1S/C47H28N4O/c1-5-17-39-31(11-1)32-12-2-6-18-40(32)50(39)29-21-23-35-43(27-29)52-44-28-30(51-41-19-7-3-13-33(41)34-14-4-8-20-42(34)51)22-24-36(44)47(35)37-15-9-25-48-45(37)46-38(47)16-10-26-49-46/h1-28H
InChIKeyVEBXJQSJSHRKGC-UHFFFAOYSA-N
XLogP11.14
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',6'-di(carbazol-9-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',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (CID 146654396) is 3',6'-di(carbazol-9-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',6'-di(carbazol-9-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',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is c1cnc2c(c1)C1(c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc31)c1cccnc1-2.
What is the InChIKey of 3',6'-di(carbazol-9-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 VEBXJQSJSHRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-5-17-39-31(11-1)32-12-2-6-18-40(32)50(39)29-21-23-35-43(27-29)52-44-28-30(51-41-19-7-3-13-33(41)34-14-4-8-20-42(34)51)22-24-36(44)47(35)37-15-9-25-48-45(37)46-38(47)16-10-26-49-46/h1-28H.
What are the key properties of 3',6'-di(carbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
3',6'-di(carbazol-9-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 664.77 g/mol, XLogP of 11.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-di(carbazol-9-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 146654396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).