4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]

C44H28N2S — CID 129262706

IUPAC4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
SMILESc1ccc(C2Nc3cccc4c3N2c2ccccc2C42c3ccccc3-c3c(-c4cccc5c4sc4ccccc45)cccc32)cc1
InChIInChI=1S/C44H28N2S/c1-2-13-27(14-3-1)43-45-37-24-12-23-36-41(37)46(43)38-25-8-7-21-34(38)44(36)33-20-6-4-16-32(33)40-29(17-11-22-35(40)44)31-19-10-18-30-28-15-5-9-26-39(28)47-42(30)31/h1-26,43,45H
InChIKeyXAXCQQDEXJVUFF-UHFFFAOYSA-N
MW616.79 g/mol
LogP11.66
Rot. Bonds2

About 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]

4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] (PubChem CID 129262706) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene].

Molecular Properties

Compound Name4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
PubChem CID129262706
Molecular FormulaC44H28N2S
Molecular Weight616.79 g/mol
Exact Mass616.20
IUPAC Name4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
SMILESc1ccc(C2Nc3cccc4c3N2c2ccccc2C42c3ccccc3-c3c(-c4cccc5c4sc4ccccc45)cccc32)cc1
InChIInChI=1S/C44H28N2S/c1-2-13-27(14-3-1)43-45-37-24-12-23-36-41(37)46(43)38-25-8-7-21-34(38)44(36)33-20-6-4-16-32(33)40-29(17-11-22-35(40)44)31-19-10-18-30-28-15-5-9-26-39(28)47-42(30)31/h1-26,43,45H
InChIKeyXAXCQQDEXJVUFF-UHFFFAOYSA-N
XLogP11.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] with MolForge

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Related Compounds

15-phenyl-4'-(9,9'-spirobi[fluorene]-2-yl)spiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
CID 129262694
10'-(2-dibenzothiophen-4-ylphenyl)spiro[9H-anthracene-10,9'-acridine]
CID 145125673
1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140251
2-benzhydryl-6-[2-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]dibenzothiophene
CID 156524622
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(4-phenylphenyl)-1,3,5-triazine;4'-[4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 167545940
9-[2-[4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167276198
N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 171444458
1,8-di(dibenzothiophen-4-yl)-9-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 154970843
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 166024922
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
14-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130463204
N-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-N-[2-(2-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-4'-amine
CID 135166813

Frequently Asked Questions

What is the IUPAC name of 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
The IUPAC name of 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] (CID 129262706) is 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene].
What is the SMILES notation for 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
The canonical SMILES for 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] is c1ccc(C2Nc3cccc4c3N2c2ccccc2C42c3ccccc3-c3c(-c4cccc5c4sc4ccccc45)cccc32)cc1.
What is the InChIKey of 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
The InChIKey is XAXCQQDEXJVUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-2-13-27(14-3-1)43-45-37-24-12-23-36-41(37)46(43)38-25-8-7-21-34(38)44(36)33-20-6-4-16-32(33)40-29(17-11-22-35(40)44)31-19-10-18-30-28-15-5-9-26-39(28)47-42(30)31/h1-26,43,45H.
What are the key properties of 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] has a molecular weight of 616.79 g/mol, XLogP of 11.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-dibenzothiophen-4-yl-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] is sourced from PubChem (CID 129262706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).