2-phenyl-4-(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[2,3-d]pyrimidine

C38H21N3OS — CID 137421846

IUPAC2-phenyl-4-(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[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)c3c(n2)oc2ccccc23)cc1
InChIInChI=1S/C38H21N3OS/c1-2-12-22(13-3-1)36-39-37(33-26-17-7-10-20-29(26)42-38(33)40-36)41-28-19-9-6-16-25(28)31-32-27-18-8-11-21-30(27)43-35(32)24-15-5-4-14-23(24)34(31)41/h1-21H
InChIKeyZIBFWXRYKNTHMY-UHFFFAOYSA-N
MW567.67 g/mol
LogP10.66
Rot. Bonds2

About 2-phenyl-4-(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[2,3-d]pyrimidine

2-phenyl-4-(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[2,3-d]pyrimidine (PubChem CID 137421846) has the molecular formula C38H21N3OS and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-phenyl-4-(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[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(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[2,3-d]pyrimidine
PubChem CID137421846
Molecular FormulaC38H21N3OS
Molecular Weight567.67 g/mol
Exact Mass567.14
IUPAC Name2-phenyl-4-(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[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)c3c(n2)oc2ccccc23)cc1
InChIInChI=1S/C38H21N3OS/c1-2-12-22(13-3-1)36-39-37(33-26-17-7-10-20-29(26)42-38(33)40-36)41-28-19-9-6-16-25(28)31-32-27-18-8-11-21-30(27)43-35(32)24-15-5-4-14-23(24)34(31)41/h1-21H
InChIKeyZIBFWXRYKNTHMY-UHFFFAOYSA-N
XLogP10.66
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-4-(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[2,3-d]pyrimidine with MolForge

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Related Compounds

2-phenyl-4-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130222706
2-naphthalen-2-yl-4-(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[2,3-d]pyrimidine
CID 130222307
2-phenyl-4-(24-thia-9-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-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222389
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-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-undecaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-phenyl-9,24-diazahexacyclo[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-undecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-undecaene
CID 161422636
2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421889
2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635251
4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118551393
2-phenyl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259217
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635110
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635318
4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-d]pyrimidine;4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine;4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 160601783

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(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[2,3-d]pyrimidine?
The IUPAC name of 2-phenyl-4-(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[2,3-d]pyrimidine (CID 137421846) is 2-phenyl-4-(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[2,3-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(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[2,3-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-(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[2,3-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)c3c(n2)oc2ccccc23)cc1.
What is the InChIKey of 2-phenyl-4-(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[2,3-d]pyrimidine?
The InChIKey is ZIBFWXRYKNTHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3OS/c1-2-12-22(13-3-1)36-39-37(33-26-17-7-10-20-29(26)42-38(33)40-36)41-28-19-9-6-16-25(28)31-32-27-18-8-11-21-30(27)43-35(32)24-15-5-4-14-23(24)34(31)41/h1-21H.
What are the key properties of 2-phenyl-4-(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[2,3-d]pyrimidine?
2-phenyl-4-(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[2,3-d]pyrimidine has a molecular weight of 567.67 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(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[2,3-d]pyrimidine is sourced from PubChem (CID 137421846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).