4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene

C41H25N5S2 — CID 145413605

IUPAC4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
SMILESCC1(C)c2ccccc2N(c2ccc(-c3ccc4c5c(cccc35)-c3nc(N=C=S)c(N=C=S)nc3-4)c3ccccc23)c2ccccc21
InChIInChI=1S/C41H25N5S2/c1-41(2)31-14-5-7-16-34(31)46(35-17-8-6-15-32(35)41)33-21-20-25(24-10-3-4-11-27(24)33)26-18-19-30-36-28(26)12-9-13-29(36)37-38(30)45-40(43-23-48)39(44-37)42-22-47/h3-21H,1-2H3
InChIKeyZXFNKCCDVGMXQY-UHFFFAOYSA-N
MW651.82 g/mol
LogP11.68
Rot. Bonds4

About 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene

4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene (PubChem CID 145413605) has the molecular formula C41H25N5S2 and a molecular weight of 651.82 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene.

Molecular Properties

Compound Name4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
PubChem CID145413605
Molecular FormulaC41H25N5S2
Molecular Weight651.82 g/mol
Exact Mass651.16
IUPAC Name4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
SMILESCC1(C)c2ccccc2N(c2ccc(-c3ccc4c5c(cccc35)-c3nc(N=C=S)c(N=C=S)nc3-4)c3ccccc23)c2ccccc21
InChIInChI=1S/C41H25N5S2/c1-41(2)31-14-5-7-16-34(31)46(35-17-8-6-15-32(35)41)33-21-20-25(24-10-3-4-11-27(24)33)26-18-19-30-36-28(26)12-9-13-29(36)37-38(30)45-40(43-23-48)39(44-37)42-22-47/h3-21H,1-2H3
InChIKeyZXFNKCCDVGMXQY-UHFFFAOYSA-N
XLogP11.68
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.82
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene with MolForge

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Related Compounds

2-(9,9-dimethylacridin-10-yl)-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 145413787
10-[4-(12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)phenyl]phenoxazine
CID 145413607
10-fluoranthen-3-yl-2-(10-fluoranthen-3-yl-9,9-dimethylacridin-2-yl)-9,9-dimethylacridine
CID 70936023
10-[6-(9,9-dimethylacridin-10-yl)pyren-1-yl]-9,9-dimethylacridine
CID 58489773
2-(9,9-dimethylacridin-10-yl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413810
4-(9,9-dimethylacridin-10-yl)naphthalen-1-amine
CID 144936396
10,10,14,14-tetramethyl-21-[5-(10,10,14,14-tetramethyl-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-yl)naphthalen-1-yl]-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459631
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
10-[4-(6-fluoro-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-4-yl)-2,5-dimethylphenyl]phenoxazine
CID 145413580
4-phenoxazin-10-yl-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene-12,13-dicarbonitrile
CID 145413661
8,8,14,14-tetramethyl-5-(2-naphthalen-1-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 70892961
10,10,21,21-tetramethyl-14-[9-(10,10,21,21-tetramethyl-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)perylen-3-yl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;10,10,21,21-tetramethyl-14-[6-(10,10,21,21-tetramethyl-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)pyren-1-yl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;10,10,21,21-tetramethyl-14-[7-(10,10,21,21-tetramethyl-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)triphenylen-2-yl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 158665280

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?
The IUPAC name of 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene (CID 145413605) is 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene.
What is the SMILES notation for 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?
The canonical SMILES for 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene is CC1(C)c2ccccc2N(c2ccc(-c3ccc4c5c(cccc35)-c3nc(N=C=S)c(N=C=S)nc3-4)c3ccccc23)c2ccccc21.
What is the InChIKey of 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?
The InChIKey is ZXFNKCCDVGMXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S2/c1-41(2)31-14-5-7-16-34(31)46(35-17-8-6-15-32(35)41)33-21-20-25(24-10-3-4-11-27(24)33)26-18-19-30-36-28(26)12-9-13-29(36)37-38(30)45-40(43-23-48)39(44-37)42-22-47/h3-21H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene?
4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene has a molecular weight of 651.82 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylacridin-10-yl)naphthalen-1-yl]-12,13-diisothiocyanato-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene is sourced from PubChem (CID 145413605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).