7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile

C45H31N3O2S — CID 122486532

IUPAC7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCCc1nc2cccc3c2n1-c1cc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)c4ccccc24)ccc1S3(=O)=O
InChIInChI=1S/C45H31N3O2S/c1-4-41-47-37-14-9-15-40-44(37)48(41)38-24-28(18-21-39(38)51(40,49)50)43-33-12-7-5-10-31(33)42(32-11-6-8-13-34(32)43)27-17-20-30-29-19-16-26(25-46)22-35(29)45(2,3)36(30)23-27/h5-24H,4H2,1-3H3
InChIKeyIOPQNWJQSSOHSK-UHFFFAOYSA-N
MW677.83 g/mol
LogP10.55
Rot. Bonds3

About 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile

7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 122486532) has the molecular formula C45H31N3O2S and a molecular weight of 677.83 g/mol. Its IUPAC name is 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID122486532
Molecular FormulaC45H31N3O2S
Molecular Weight677.83 g/mol
Exact Mass677.21
IUPAC Name7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCCc1nc2cccc3c2n1-c1cc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)c4ccccc24)ccc1S3(=O)=O
InChIInChI=1S/C45H31N3O2S/c1-4-41-47-37-14-9-15-40-44(37)48(41)38-24-28(18-21-39(38)51(40,49)50)43-33-12-7-5-10-31(33)42(32-11-6-8-13-34(32)43)27-17-20-30-29-19-16-26(25-46)22-35(29)45(2,3)36(30)23-27/h5-24H,4H2,1-3H3
InChIKeyIOPQNWJQSSOHSK-UHFFFAOYSA-N
XLogP10.55
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile with MolForge

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Related Compounds

7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 122486740
5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122492731
9,9-dimethyl-7-(10-phenanthridin-6-ylanthracen-9-yl)fluorene-2-carbonitrile
CID 90194761
5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-8-phenyl-5-[10-(3-phenylphenyl)anthracen-9-yl]-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;15-ethyl-8-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 159101418
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486993
CID 160614741
CID 160614741
15-ethyl-3-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
CID 122486583
5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 161129446
3-[10-[4-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]benzonitrile
CID 89026938
1-[4-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 166042974
15-phenyl-5-[10-(4-phenylphenyl)anthracen-9-yl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
CID 122486367
7-[3-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-[1,4]benzodithiino[3,2-b]quinoxaline;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodithiino[3,2-b]quinoxaline;3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodithiino[3,2-b]quinoxaline
CID 160571713

Frequently Asked Questions

What is the IUPAC name of 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile (CID 122486532) is 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile is CCc1nc2cccc3c2n1-c1cc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)c4ccccc24)ccc1S3(=O)=O.
What is the InChIKey of 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is IOPQNWJQSSOHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O2S/c1-4-41-47-37-14-9-15-40-44(37)48(41)38-24-28(18-21-39(38)51(40,49)50)43-33-12-7-5-10-31(33)42(32-11-6-8-13-34(32)43)27-17-20-30-29-19-16-26(25-46)22-35(29)45(2,3)36(30)23-27/h5-24H,4H2,1-3H3.
What are the key properties of 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?
7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 677.83 g/mol, XLogP of 10.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[10-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-4-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 122486532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).