2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole

C39H24N2S2 — CID 167453513

IUPAC2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(C2Nc3ccc4sc5ccccc5c4c3S2)cc1
InChIInChI=1S/C39H24N2S2/c1-2-9-26-22-33-30(21-25(26)8-1)36-28-10-4-3-7-23(28)15-19-32(36)41(33)27-16-13-24(14-17-27)39-40-31-18-20-35-37(38(31)43-39)29-11-5-6-12-34(29)42-35/h1-22,39-40H
InChIKeyQJKRYDSSILOFAM-UHFFFAOYSA-N
MW584.77 g/mol
LogP11.67
Rot. Bonds2

About 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole

2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole (PubChem CID 167453513) has the molecular formula C39H24N2S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
PubChem CID167453513
Molecular FormulaC39H24N2S2
Molecular Weight584.77 g/mol
Exact Mass584.14
IUPAC Name2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(C2Nc3ccc4sc5ccccc5c4c3S2)cc1
InChIInChI=1S/C39H24N2S2/c1-2-9-26-22-33-30(21-25(26)8-1)36-28-10-4-3-7-23(28)15-19-32(36)41(33)27-16-13-24(14-17-27)39-40-31-18-20-35-37(38(31)43-39)29-11-5-6-12-34(29)42-35/h1-22,39-40H
InChIKeyQJKRYDSSILOFAM-UHFFFAOYSA-N
XLogP11.67
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole with MolForge

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Related Compounds

2-(4-carbazol-9-ylphenyl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453359
12-[4-[3-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166916053
5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167454024
16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453324
12-(4-fluoranthen-3-ylphenyl)-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 118580828
12-[20-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaen-6-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 153303269
2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126613502
7-dibenzothiophen-2-yl-9-methylbenzo[c]carbazole
CID 145362377
N-(4-benzo[c]carbazol-7-ylphenyl)-N-dibenzothiophen-2-yldibenzothiophen-2-amine
CID 167038184
N-naphtho[2,1-b][1]benzothiol-9-yl-N-phenyl-5-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163536806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole (CID 167453513) is 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(C2Nc3ccc4sc5ccccc5c4c3S2)cc1.
What is the InChIKey of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The InChIKey is QJKRYDSSILOFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S2/c1-2-9-26-22-33-30(21-25(26)8-1)36-28-10-4-3-7-23(28)15-19-32(36)41(33)27-16-13-24(14-17-27)39-40-31-18-20-35-37(38(31)43-39)29-11-5-6-12-34(29)42-35/h1-22,39-40H.
What are the key properties of 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole has a molecular weight of 584.77 g/mol, XLogP of 11.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 167453513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).