4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine

C42H23N3OS — CID 126621518

IUPAC4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cc5ccc6sc7ccccc7c6c5cc43)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H23N3OS/c1-2-10-24(11-3-1)40-39-28-14-6-8-16-35(28)46-41(39)44-42(43-40)45-33-22-26-13-5-4-12-25(26)20-31(33)32-21-27-18-19-37-38(30(27)23-34(32)45)29-15-7-9-17-36(29)47-37/h1-23H
InChIKeyKLKKNORDLNFZJO-UHFFFAOYSA-N
MW617.73 g/mol
LogP11.81
Rot. Bonds2

About 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine

4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 126621518) has the molecular formula C42H23N3OS and a molecular weight of 617.73 g/mol. Its IUPAC name is 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID126621518
Molecular FormulaC42H23N3OS
Molecular Weight617.73 g/mol
Exact Mass617.16
IUPAC Name4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cc5ccc6sc7ccccc7c6c5cc43)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H23N3OS/c1-2-10-24(11-3-1)40-39-28-14-6-8-16-35(28)46-41(39)44-42(43-40)45-33-22-26-13-5-4-12-25(26)20-31(33)32-21-27-18-19-37-38(30(27)23-34(32)45)29-15-7-9-17-36(29)47-37/h1-23H
InChIKeyKLKKNORDLNFZJO-UHFFFAOYSA-N
XLogP11.81
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333587
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638
22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621480
4-dibenzofuran-2-yl-2-(9-thia-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)-[1]benzofuro[2,3-d]pyrimidine
CID 129224921
16-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718641
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821433
19-phenyl-17-(9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-21-oxa-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 126718444
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
4-(4-naphthalen-2-ylphenyl)-2-(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 118551323
4-naphthalen-1-yl-2-(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;4-naphthalen-2-yl-2-(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;4-(4-phenylphenyl)-2-(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 161488989
7,18-diphenyl-22-(16-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16(21),17,19-undecaene;4-(6-phenylnaphthalen-2-yl)-2-(3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-[4-(3-thia-30-azaoctacyclo[15.15.0.02,14.04,13.05,10.019,31.020,29.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,17,19(31),20(29),21,23,25,27-pentadecaen-30-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 158070718
4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163673281

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 126621518) is 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cc5ccc6sc7ccccc7c6c5cc43)nc3oc4ccccc4c23)cc1.
What is the InChIKey of 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is KLKKNORDLNFZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3OS/c1-2-10-24(11-3-1)40-39-28-14-6-8-16-35(28)46-41(39)44-42(43-40)45-33-22-26-13-5-4-12-25(26)20-31(33)32-21-27-18-19-37-38(30(27)23-34(32)45)29-15-7-9-17-36(29)47-37/h1-23H.
What are the key properties of 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?
4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 617.73 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 126621518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).