2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C46H26N4O — CID 167185289

IUPAC2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c6cccc7c6n(c5cc43)-c3ccccc3-c3ccccc3-7)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H26N4O/c1-2-13-27(14-3-1)42-45-43(34-19-8-11-24-41(34)51-45)48-46(47-42)50-38-23-10-7-18-31(38)35-25-36-33-21-12-20-32-29-16-5-4-15-28(29)30-17-6-9-22-37(30)49(44(32)33)39(36)26-40(35)50/h1-26H
InChIKeyOCHTUSFTEJXJER-UHFFFAOYSA-N
MW650.74 g/mol
LogP11.88
Rot. Bonds2

About 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 167185289) has the molecular formula C46H26N4O and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID167185289
Molecular FormulaC46H26N4O
Molecular Weight650.74 g/mol
Exact Mass650.21
IUPAC Name2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c6cccc7c6n(c5cc43)-c3ccccc3-c3ccccc3-7)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H26N4O/c1-2-13-27(14-3-1)42-45-43(34-19-8-11-24-41(34)51-45)48-46(47-42)50-38-23-10-7-18-31(38)35-25-36-33-21-12-20-32-29-16-5-4-15-28(29)30-17-6-9-22-37(30)49(44(32)33)39(36)26-40(35)50/h1-26H
InChIKeyOCHTUSFTEJXJER-UHFFFAOYSA-N
XLogP11.88
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
2,8-di(carbazol-9-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134394265
4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146300923
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129225033
2-(3-azaheptacyclo[14.10.1.02,14.04,13.05,10.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 163427482
5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole
CID 170542396
2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 138746294
16-carbazol-9-yl-9-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335747

Frequently Asked Questions

What is the IUPAC name of 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 167185289) is 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cccc7c6n(c5cc43)-c3ccccc3-c3ccccc3-7)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OCHTUSFTEJXJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O/c1-2-13-27(14-3-1)42-45-43(34-19-8-11-24-41(34)51-45)48-46(47-42)50-38-23-10-7-18-31(38)35-25-36-33-21-12-20-32-29-16-5-4-15-28(29)30-17-6-9-22-37(30)49(44(32)33)39(36)26-40(35)50/h1-26H.
What are the key properties of 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 650.74 g/mol, XLogP of 11.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 167185289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).