2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole

C37H21N3OS — CID 167454496

IUPAC2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5nc6ccc7oc8ccccc8c7c6s5)c4ccc32)cc1
InChIInChI=1S/C37H21N3OS/c1-2-10-22(11-3-1)39-27-15-7-4-12-23(27)33-29(39)19-20-30-34(33)24-13-5-8-16-28(24)40(30)37-38-26-18-21-32-35(36(26)42-37)25-14-6-9-17-31(25)41-32/h1-21H
InChIKeyORGHYMSGYHUZQV-UHFFFAOYSA-N
MW555.66 g/mol
LogP10.39
Rot. Bonds2

About 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole

2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole (PubChem CID 167454496) has the molecular formula C37H21N3OS and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
PubChem CID167454496
Molecular FormulaC37H21N3OS
Molecular Weight555.66 g/mol
Exact Mass555.14
IUPAC Name2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5nc6ccc7oc8ccccc8c7c6s5)c4ccc32)cc1
InChIInChI=1S/C37H21N3OS/c1-2-10-22(11-3-1)39-27-15-7-4-12-23(27)33-29(39)19-20-30-34(33)24-13-5-8-16-28(24)40(30)37-38-26-18-21-32-35(36(26)42-37)25-14-6-9-17-31(25)41-32/h1-21H
InChIKeyORGHYMSGYHUZQV-UHFFFAOYSA-N
XLogP10.39
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole with MolForge

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Related Compounds

2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167453696
2-([1]benzofuro[3,2-b]carbazol-11-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167453165
2-(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)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 174338751
2-(2,5-diphenylcarbazol-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167453364
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167454050
15,24-diphenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene
CID 126679108
15-methyl-20-phenyl-10-oxa-15,20-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 148942813
14-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 67952738
15-dibenzofuran-1-yl-10,20-diphenyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 174349977
15,24-diphenyl-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126679131
14-(2,3-diphenylquinoxalin-6-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 154952586
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 147983982

Frequently Asked Questions

What is the IUPAC name of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole (CID 167454496) is 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5nc6ccc7oc8ccccc8c7c6s5)c4ccc32)cc1.
What is the InChIKey of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole?
The InChIKey is ORGHYMSGYHUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3OS/c1-2-10-22(11-3-1)39-27-15-7-4-12-23(27)33-29(39)19-20-30-34(33)24-13-5-8-16-28(24)40(30)37-38-26-18-21-32-35(36(26)42-37)25-14-6-9-17-31(25)41-32/h1-21H.
What are the key properties of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole?
2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole has a molecular weight of 555.66 g/mol, XLogP of 10.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 167454496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).