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

C33H18N2OS — CID 174338751

IUPAC2-(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
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc2ccc3oc4ccccc4c3c2s1
InChIInChI=1S/C33H18N2OS/c1-2-9-21-18-27-24(17-20(21)8-1)30-22-10-4-3-7-19(22)13-15-26(30)35(27)33-34-25-14-16-29-31(32(25)37-33)23-11-5-6-12-28(23)36-29/h1-18H
InChIKeyKVYSWQQOHPOHGW-UHFFFAOYSA-N
MW490.59 g/mol
LogP9.60
Rot. Bonds1

About 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

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 (PubChem CID 174338751) has the molecular formula C33H18N2OS and a molecular weight of 490.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID174338751
Molecular FormulaC33H18N2OS
Molecular Weight490.59 g/mol
Exact Mass490.11
IUPAC Name2-(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
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc2ccc3oc4ccccc4c3c2s1
InChIInChI=1S/C33H18N2OS/c1-2-9-21-18-27-24(17-20(21)8-1)30-22-10-4-3-7-19(22)13-15-26(30)35(27)33-34-25-14-16-29-31(32(25)37-33)23-11-5-6-12-28(23)36-29/h1-18H
InChIKeyKVYSWQQOHPOHGW-UHFFFAOYSA-N
XLogP9.60
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
2-([1]benzofuro[3,2-b]carbazol-11-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167453165
2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167453696
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167454050
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167453937
2-(2,5-diphenylcarbazol-9-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167453364
12-[1-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-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 164714905
12-(4-dibenzofuran-3-ylquinazolin-2-yl)-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 139361741
12-[4-[4-(4-dibenzofuran-2-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 166917242
12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-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 167347957
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)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 146392071
12-[3-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-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 166699558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc2ccc3oc4ccccc4c3c2s1.
What is the InChIKey of 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?
The InChIKey is KVYSWQQOHPOHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N2OS/c1-2-9-21-18-27-24(17-20(21)8-1)30-22-10-4-3-7-19(22)13-15-26(30)35(27)33-34-25-14-16-29-31(32(25)37-33)23-11-5-6-12-28(23)36-29/h1-18H.
What are the key properties of 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?
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 has a molecular weight of 490.59 g/mol, XLogP of 9.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174338751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).