2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C50H30N4O — CID 118506527

IUPAC2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c6c(ccc5c43)-c3ccccc3C6(c3ccccc3)c3ccccc3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C50H30N4O/c1-4-16-31(17-5-1)44-48-46(37-24-12-15-27-42(37)55-48)53-49(52-44)54-41-26-14-11-23-35(41)39-30-51-45-38(47(39)54)29-28-36-34-22-10-13-25-40(34)50(43(36)45,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H
InChIKeyAWBNHRSWIVYDCW-UHFFFAOYSA-N
MW702.82 g/mol
LogP12.05
Rot. Bonds4

About 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118506527) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118506527
Molecular FormulaC50H30N4O
Molecular Weight702.82 g/mol
Exact Mass702.24
IUPAC Name2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c6c(ccc5c43)-c3ccccc3C6(c3ccccc3)c3ccccc3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C50H30N4O/c1-4-16-31(17-5-1)44-48-46(37-24-12-15-27-42(37)55-48)53-49(52-44)54-41-26-14-11-23-35(41)39-30-51-45-38(47(39)54)29-28-36-34-22-10-13-25-40(34)50(43(36)45,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H
InChIKeyAWBNHRSWIVYDCW-UHFFFAOYSA-N
XLogP12.05
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 138746294
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
12-(13-phenyl-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)-[1]benzofuro[2,3-a]carbazole
CID 170371290
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
4-phenyl-2-spiro[3-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-undecaene-24,1'-cyclohexane]-3-yl-[1]benzofuro[3,2-d]pyrimidine
CID 154962828
12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 130333810
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
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433742
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
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
bis(4-phenyl-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzofuro[3,2-d]pyrimidine);bis(4-phenyl-2-(3,9,9-triphenylfluoren-2-yl)-[1]benzofuro[3,2-d]pyrimidine)
CID 161102117
2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 126718509

Frequently Asked Questions

What is the IUPAC name of 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 118506527) is 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cnc5c6c(ccc5c43)-c3ccccc3C6(c3ccccc3)c3ccccc3)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is AWBNHRSWIVYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-4-16-31(17-5-1)44-48-46(37-24-12-15-27-42(37)55-48)53-49(52-44)54-41-26-14-11-23-35(41)39-30-51-45-38(47(39)54)29-28-36-34-22-10-13-25-40(34)50(43(36)45,32-18-6-2-7-19-32)33-20-8-3-9-21-33/h1-30H.
What are the key properties of 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 702.82 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15,15-diphenyl-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118506527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).