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

C42H23N3O — CID 163427482

IUPAC2-(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
SMILESc1ccc(-c2nc(-n3c4c5ccccc5ccc4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C42H23N3O/c1-2-12-25(13-3-1)37-41-38(31-17-8-9-20-35(31)46-41)44-42(43-37)45-39-26-14-5-4-11-24(26)21-22-30(39)34-23-33-28-16-7-6-15-27(28)29-18-10-19-32(36(29)33)40(34)45/h1-23H
InChIKeyANTRDJHKYDUWQX-UHFFFAOYSA-N
MW585.67 g/mol
LogP11.09
Rot. Bonds2

About 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

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 (PubChem CID 163427482) has the molecular formula C42H23N3O and a molecular weight of 585.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163427482
Molecular FormulaC42H23N3O
Molecular Weight585.67 g/mol
Exact Mass585.18
IUPAC Name2-(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
SMILESc1ccc(-c2nc(-n3c4c5ccccc5ccc4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C42H23N3O/c1-2-12-25(13-3-1)37-41-38(31-17-8-9-20-35(31)46-41)44-42(43-37)45-39-26-14-5-4-11-24(26)21-22-30(39)34-23-33-28-16-7-6-15-27(28)29-18-10-19-32(36(29)33)40(34)45/h1-23H
InChIKeyANTRDJHKYDUWQX-UHFFFAOYSA-N
XLogP11.09
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155283266
2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146391999
4-phenyl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 131980171
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
28-(4-dibenzofuran-4-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131980150
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-11-(4-phenylquinazolin-2-yl)benzo[a]carbazole
CID 142568640
2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258450
2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134403767
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
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-(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-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162472826
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4c5ccccc5ccc4c4cc5c6c(cccc6c43)-c3ccccc3-5)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is ANTRDJHKYDUWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3O/c1-2-12-25(13-3-1)37-41-38(31-17-8-9-20-35(31)46-41)44-42(43-37)45-39-26-14-5-4-11-24(26)21-22-30(39)34-23-33-28-16-7-6-15-27(28)29-18-10-19-32(36(29)33)40(34)45/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 585.67 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163427482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).