3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile

C54H36N4S2 — CID 146558410

IUPAC3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile
SMILESCC1(C)c2ccccc2N(c2cc(C#N)c3cc(N4c5ccccc5C(C)(C)c5ccc6c(sc7ccccc76)c54)cc(C#N)c3c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C54H36N4S2/c1-53(2)41-15-7-9-17-45(41)57(49-43(53)23-21-37-35-13-5-11-19-47(35)59-51(37)49)33-25-31(29-55)40-28-34(26-32(30-56)39(40)27-33)58-46-18-10-8-16-42(46)54(3,4)44-24-22-38-36-14-6-12-20-48(36)60-52(38)50(44)58/h5-28H,1-4H3
InChIKeyFJIHFPREVXTWES-UHFFFAOYSA-N
MW805.04 g/mol
LogP15.54
Rot. Bonds2

About 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile

3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile (PubChem CID 146558410) has the molecular formula C54H36N4S2 and a molecular weight of 805.04 g/mol. Its IUPAC name is 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile.

Molecular Properties

Compound Name3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile
PubChem CID146558410
Molecular FormulaC54H36N4S2
Molecular Weight805.04 g/mol
Exact Mass804.24
IUPAC Name3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile
SMILESCC1(C)c2ccccc2N(c2cc(C#N)c3cc(N4c5ccccc5C(C)(C)c5ccc6c(sc7ccccc76)c54)cc(C#N)c3c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C54H36N4S2/c1-53(2)41-15-7-9-17-45(41)57(49-43(53)23-21-37-35-13-5-11-19-47(35)59-51(37)49)33-25-31(29-55)40-28-34(26-32(30-56)39(40)27-33)58-46-18-10-8-16-42(46)54(3,4)44-24-22-38-36-14-6-12-20-48(36)60-52(38)50(44)58/h5-28H,1-4H3
InChIKeyFJIHFPREVXTWES-UHFFFAOYSA-N
XLogP15.54
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.04
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile with MolForge

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Related Compounds

3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile
CID 177251510
6,11-bis(9,9-dimethylacridin-10-yl)-3-fluorotriphenylene-2-carbonitrile
CID 121477980
2-(9,9-dimethylacridin-10-yl)benzene-1,3-dicarbonitrile
CID 145009819
14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459724
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443229
N-[4-[2-(9,9-dimethylacridin-10-yl)dibenzothiophen-4-yl]phenyl]-N,4-diphenylaniline
CID 139528091
14-[5-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459758
dibenzothiophen-2-yl-[4-(9,9-dimethylacridin-10-yl)phenyl]methanone
CID 147737150
25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837282
[3-(14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaen-21-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140951658
N-[4-[2-(9,9-dimethylacridin-10-yl)dibenzothiophen-4-yl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 139528096

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile?
The IUPAC name of 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile (CID 146558410) is 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile.
What is the SMILES notation for 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile?
The canonical SMILES for 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile is CC1(C)c2ccccc2N(c2cc(C#N)c3cc(N4c5ccccc5C(C)(C)c5ccc6c(sc7ccccc76)c54)cc(C#N)c3c2)c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile?
The InChIKey is FJIHFPREVXTWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4S2/c1-53(2)41-15-7-9-17-45(41)57(49-43(53)23-21-37-35-13-5-11-19-47(35)59-51(37)49)33-25-31(29-55)40-28-34(26-32(30-56)39(40)27-33)58-46-18-10-8-16-42(46)54(3,4)44-24-22-38-36-14-6-12-20-48(36)60-52(38)50(44)58/h5-28H,1-4H3.
What are the key properties of 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile?
3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile has a molecular weight of 805.04 g/mol, XLogP of 15.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(5,5-dimethyl-[1]benzothiolo[3,2-c]acridin-13-yl)naphthalene-1,5-dicarbonitrile is sourced from PubChem (CID 146558410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).