3',5-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 146654394

IUPAC3',5-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]
SMILESc1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)ccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C47H28N4O/c1-6-18-39-31(12-1)32-13-2-7-19-40(32)50(39)29-23-24-36-44(27-29)52-43-22-10-5-16-35(43)47(36)37-17-11-25-48-45(37)46-38(47)26-30(28-49-46)51-41-20-8-3-14-33(41)34-15-4-9-21-42(34)51/h1-28H
InChIKeyCJJRRFJHSDVTIC-UHFFFAOYSA-N
MW664.77 g/mol
LogP11.14
Rot. Bonds2

About 3',5-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',5-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 146654394) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 3',5-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',5-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 CID146654394
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name3',5-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]
SMILESc1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)ccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C47H28N4O/c1-6-18-39-31(12-1)32-13-2-7-19-40(32)50(39)29-23-24-36-44(27-29)52-43-22-10-5-16-35(43)47(36)37-17-11-25-48-45(37)46-38(47)26-30(28-49-46)51-41-20-8-3-14-33(41)34-15-4-9-21-42(34)51/h1-28H
InChIKeyCJJRRFJHSDVTIC-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',5-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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Related Compounds

2,9-Dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766737
2-Benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71575487
9-Benzyl-1-methyl-2-(2-phenylethyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54767203
7-Methoxy-9-[5-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
CID 68816052
7-Methoxy-9-[4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
CID 71017699
7-Butoxy-9-[4-(7-butoxy-1-methylpyrido[3,4-b]indol-9-yl)butyl]-1-methylpyrido[3,4-b]indole
CID 71539377
7-Methoxy-9-[8-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)octyl]-1-methylpyrido[3,4-b]indole
CID 71539468
1-Methyl-7-[4-(1-methylpyrido[3,4-b]indol-9-yl)butoxy]-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrochloride
CID 145952086
1-Methyl-9-(3-phenylpropyl)-7-(6-pyrido[3,4-b]indol-9-ylhexoxy)pyrido[3,4-b]indole;hydrochloride
CID 145953514
7-Methoxy-1-methyl-9-[4-[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-7-yl]oxybutyl]pyrido[3,4-b]indole;hydrochloride
CID 145954148
9-Butyl-7-[6-(9-butylpyrido[3,4-b]indol-7-yl)oxyhexoxy]-1-methylpyrido[3,4-b]indole
CID 145956120
1-Methyl-9-(3-phenylpropyl)-7-(4-pyrido[3,4-b]indol-9-ylbutoxy)pyrido[3,4-b]indole;hydrochloride
CID 145960233

Frequently Asked Questions

What is the IUPAC name of 3',5-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',5-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 146654394) is 3',5-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',5-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',5-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 c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4ccccc43)ccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 3',5-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 CJJRRFJHSDVTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-6-18-39-31(12-1)32-13-2-7-19-40(32)50(39)29-23-24-36-44(27-29)52-43-22-10-5-16-35(43)47(36)37-17-11-25-48-45(37)46-38(47)26-30(28-49-46)51-41-20-8-3-14-33(41)34-15-4-9-21-42(34)51/h1-28H.
What are the key properties of 3',5-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',5-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',5-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 146654394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).