2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine

C38H21N3OS — CID 155789184

IUPAC2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2cccc3c2sc2ccccc23)c2oc3ccccc3c2n1
InChIInChI=1S/C38H21N3OS/c1-4-18-29-23(12-1)25-15-7-10-22-11-8-19-30(33(22)25)41(29)38-39-34-27-14-2-5-20-31(27)42-36(34)35(40-38)28-17-9-16-26-24-13-3-6-21-32(24)43-37(26)28/h1-21H
InChIKeyQBULQUFTRDCAMQ-UHFFFAOYSA-N
MW567.67 g/mol
LogP11.01
Rot. Bonds2

About 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine

2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155789184) has the molecular formula C38H21N3OS and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID155789184
Molecular FormulaC38H21N3OS
Molecular Weight567.67 g/mol
Exact Mass567.14
IUPAC Name2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2cccc3c2sc2ccccc23)c2oc3ccccc3c2n1
InChIInChI=1S/C38H21N3OS/c1-4-18-29-23(12-1)25-15-7-10-22-11-8-19-30(33(22)25)41(29)38-39-34-27-14-2-5-20-31(27)42-36(34)35(40-38)28-17-9-16-26-24-13-3-6-21-32(24)43-37(26)28/h1-21H
InChIKeyQBULQUFTRDCAMQ-UHFFFAOYSA-N
XLogP11.01
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789003
2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 155789205
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788622
8-[4-(4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155789144
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789153
12-[5-(4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788932
8-(4-dibenzofuran-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(4-dibenzofuran-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(4-dibenzofuran-4-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 161180056
8-(4-dibenzofuran-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155788583
4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 153309418
2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 155788659
4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118551427
4-phenanthren-9-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118551469

Frequently Asked Questions

What is the IUPAC name of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine (CID 155789184) is 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc(-c2cccc3c2sc2ccccc23)c2oc3ccccc3c2n1.
What is the InChIKey of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is QBULQUFTRDCAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3OS/c1-4-18-29-23(12-1)25-15-7-10-22-11-8-19-30(33(22)25)41(29)38-39-34-27-14-2-5-20-31(27)42-36(34)35(40-38)28-17-9-16-26-24-13-3-6-21-32(24)43-37(26)28/h1-21H.
What are the key properties of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine?
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 567.67 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-dibenzothiophen-4-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 155789184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).