4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C44H33N3S — CID 155066123

IUPAC4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESCC1CC2=C(C=C1c1cccnc1)C(C)(C)c1cc(-c3ccc4cc(-c5ccc6nc7c8ccccc8sc7n6c5)ccc4c3)ccc12
InChIInChI=1S/C44H33N3S/c1-26-19-37-34-16-14-31(22-38(34)44(2,3)39(37)23-36(26)32-7-6-18-45-24-32)29-11-10-28-21-30(13-12-27(28)20-29)33-15-17-41-46-42-35-8-4-5-9-40(35)48-43(42)47(41)25-33/h4-18,20-26H,19H2,1-3H3
InChIKeyMVYXJQGDVNYKBA-UHFFFAOYSA-N
MW635.84 g/mol
LogP11.75
Rot. Bonds3

About 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 155066123) has the molecular formula C44H33N3S and a molecular weight of 635.84 g/mol. Its IUPAC name is 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
PubChem CID155066123
Molecular FormulaC44H33N3S
Molecular Weight635.84 g/mol
Exact Mass635.24
IUPAC Name4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESCC1CC2=C(C=C1c1cccnc1)C(C)(C)c1cc(-c3ccc4cc(-c5ccc6nc7c8ccccc8sc7n6c5)ccc4c3)ccc12
InChIInChI=1S/C44H33N3S/c1-26-19-37-34-16-14-31(22-38(34)44(2,3)39(37)23-36(26)32-7-6-18-45-24-32)29-11-10-28-21-30(13-12-27(28)20-29)33-15-17-41-46-42-35-8-4-5-9-40(35)48-43(42)47(41)25-33/h4-18,20-26H,19H2,1-3H3
InChIKeyMVYXJQGDVNYKBA-UHFFFAOYSA-N
XLogP11.75
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.84
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene with MolForge

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Related Compounds

4-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389299
4-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389153
4-[3-(7'-pyridin-4-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134388954
4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389183
4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389099
4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389162
4-[10-(4-phenylphenyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389004
5-[4-(1,10-phenanthrolin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389311
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 171761031
3-[4-(7-dibenzothiophen-2-yl-9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 129075587
4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262677
7-[4-(16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
CID 155066069

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The IUPAC name of 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 155066123) is 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The canonical SMILES for 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is CC1CC2=C(C=C1c1cccnc1)C(C)(C)c1cc(-c3ccc4cc(-c5ccc6nc7c8ccccc8sc7n6c5)ccc4c3)ccc12.
What is the InChIKey of 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The InChIKey is MVYXJQGDVNYKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3S/c1-26-19-37-34-16-14-31(22-38(34)44(2,3)39(37)23-36(26)32-7-6-18-45-24-32)29-11-10-28-21-30(13-12-27(28)20-29)33-15-17-41-46-42-35-8-4-5-9-40(35)48-43(42)47(41)25-33/h4-18,20-26H,19H2,1-3H3.
What are the key properties of 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 635.84 g/mol, XLogP of 11.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6,9,9-trimethyl-7-pyridin-3-yl-5,6-dihydrofluoren-2-yl)naphthalen-2-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 155066123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).