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

C44H31N3O — CID 154962828

IUPAC4-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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5c(c43)C3(CCCCC3)c3ccccc3-5)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C44H31N3O/c1-3-15-27(16-4-1)39-42-40(32-21-9-12-24-35(32)48-42)46-43(45-39)47-34-23-11-8-20-31(34)37-29-18-6-5-17-28(29)36-30-19-7-10-22-33(30)44(38(36)41(37)47)25-13-2-14-26-44/h1,3-12,15-24H,2,13-14,25-26H2
InChIKeyPWLWAYHFMJGJEW-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.52
Rot. Bonds2

About 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

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 (PubChem CID 154962828) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID154962828
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC Name4-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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5c(c43)C3(CCCCC3)c3ccccc3-5)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C44H31N3O/c1-3-15-27(16-4-1)39-42-40(32-21-9-12-24-35(32)48-42)46-43(45-39)47-34-23-11-8-20-31(34)37-29-18-6-5-17-28(29)36-30-19-7-10-22-33(30)44(38(36)41(37)47)25-13-2-14-26-44/h1,3-12,15-24H,2,13-14,25-26H2
InChIKeyPWLWAYHFMJGJEW-UHFFFAOYSA-N
XLogP11.52
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

4-(4-phenylphenyl)-2-spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]-18-yl-[1]benzofuro[3,2-d]pyrimidine
CID 154963034
24-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-3-oxa-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-undecaene
CID 122605193
4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177086760
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
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
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-21-oxa-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 118635233
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
4-phenyl-2-(24,24,27,27-tetramethyl-20-phenyl-16,20-diazaoctacyclo[15.15.0.02,15.03,8.09,14.019,31.021,30.023,28]dotriaconta-1(17),2(15),3,5,7,9,11,13,18,21,23(28),29,31-tridecaen-16-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177086683
15-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-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-octaene
CID 170371306
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
CID 166901834
CID 166901834
4-dibenzofuran-4-yl-2-(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[3,2-d]pyrimidine
CID 118551427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5c(c43)C3(CCCCC3)c3ccccc3-5)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is PWLWAYHFMJGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-3-15-27(16-4-1)39-42-40(32-21-9-12-24-35(32)48-42)46-43(45-39)47-34-23-11-8-20-31(34)37-29-18-6-5-17-28(29)36-30-19-7-10-22-33(30)44(38(36)41(37)47)25-13-2-14-26-44/h1,3-12,15-24H,2,13-14,25-26H2.
What are the key properties of 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?
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 has a molecular weight of 617.75 g/mol, XLogP of 11.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154962828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).