4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine

C42H23N3OS — CID 163660736

IUPAC4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccc6cccc7sc8cccc9ccc4c(c98)c5c67)nc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C42H23N3OS/c1-2-8-24(9-3-1)25-16-18-28(19-17-25)39-41-40(29-12-4-5-13-32(29)46-41)44-42(43-39)45-30-22-20-26-10-6-14-33-35(26)37(30)38-31(45)23-21-27-11-7-15-34(47-33)36(27)38/h1-23H
InChIKeyIUEARJXQETXHIC-UHFFFAOYSA-N
MW617.73 g/mol
LogP11.77
Rot. Bonds3

About 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163660736) has the molecular formula C42H23N3OS and a molecular weight of 617.73 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163660736
Molecular FormulaC42H23N3OS
Molecular Weight617.73 g/mol
Exact Mass617.16
IUPAC Name4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccc6cccc7sc8cccc9ccc4c(c98)c5c67)nc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C42H23N3OS/c1-2-8-24(9-3-1)25-16-18-28(19-17-25)39-41-40(29-12-4-5-13-32(29)46-41)44-42(43-39)45-30-22-20-26-10-6-14-33-35(26)37(30)38-31(45)23-21-27-11-7-15-34(47-33)36(27)38/h1-23H
InChIKeyIUEARJXQETXHIC-UHFFFAOYSA-N
XLogP11.77
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

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
4-(4-Phenylphenyl)-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 129225000
2-([1]Benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129234972
4,6-Bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129279233
12-(4-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 129290134
15-(2-Dibenzofuran-2-ylcarbazol-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297221
24-(8-Oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-15-oxa-6-thia-24-azaheptacyclo[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 129297268
12-(8-Thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole
CID 129297663
18-Phenyl-15-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-11-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129297902
12-(2-Naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 134224645
18-(2,6-Diphenylpyrimidin-4-yl)-14-oxa-18-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1,3(15),4,6,8,10,12,16,19,21,23,25,27-tridecaene
CID 134224668
22-[13-(3,5-Dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 134224685

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 163660736) is 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccc6cccc7sc8cccc9ccc4c(c98)c5c67)nc4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IUEARJXQETXHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3OS/c1-2-8-24(9-3-1)25-16-18-28(19-17-25)39-41-40(29-12-4-5-13-32(29)46-41)44-42(43-39)45-30-22-20-26-10-6-14-33-35(26)37(30)38-31(45)23-21-27-11-7-15-34(47-33)36(27)38/h1-23H.
What are the key properties of 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 617.73 g/mol, XLogP of 11.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-2-(22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163660736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).