4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine

C40H23N3O — CID 172624872

IUPAC4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)oc2nc(-c4ccccc4)nc(-n4c5cccc6c7ccccc7c7cccc4c7c65)c23)cc1
InChIInChI=1S/C40H23N3O/c1-3-11-24(12-4-1)26-21-22-31-34(23-26)44-40-37(31)39(41-38(42-40)25-13-5-2-6-14-25)43-32-19-9-17-29-27-15-7-8-16-28(27)30-18-10-20-33(43)36(30)35(29)32/h1-23H
InChIKeyZOBMWIYDSNPWCG-UHFFFAOYSA-N
MW561.64 g/mol
LogP10.55
Rot. Bonds3

About 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine

4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 172624872) has the molecular formula C40H23N3O and a molecular weight of 561.64 g/mol. Its IUPAC name is 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID172624872
Molecular FormulaC40H23N3O
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)oc2nc(-c4ccccc4)nc(-n4c5cccc6c7ccccc7c7cccc4c7c65)c23)cc1
InChIInChI=1S/C40H23N3O/c1-3-11-24(12-4-1)26-21-22-31-34(23-26)44-40-37(31)39(41-38(42-40)25-13-5-2-6-14-25)43-32-19-9-17-29-27-15-7-8-16-28(27)30-18-10-20-33(43)36(30)35(29)32/h1-23H
InChIKeyZOBMWIYDSNPWCG-UHFFFAOYSA-N
XLogP10.55
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

2-phenyl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259217
7-[4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)phenyl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 172624905
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917131
9-[3-phenyl-7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 166495709
14-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,17-diphenyl-9-oxa-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 155335832
4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 161201220
9-(7-phenyldibenzofuran-1-yl)-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080580
12-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163960395
2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-1-yl)carbazole
CID 170080487
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[4-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 161158830
2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130258997
9-[4-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014536

Frequently Asked Questions

What is the IUPAC name of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine (CID 172624872) is 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc3c(c2)oc2nc(-c4ccccc4)nc(-n4c5cccc6c7ccccc7c7cccc4c7c65)c23)cc1.
What is the InChIKey of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is ZOBMWIYDSNPWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O/c1-3-11-24(12-4-1)26-21-22-31-34(23-26)44-40-37(31)39(41-38(42-40)25-13-5-2-6-14-25)43-32-19-9-17-29-27-15-7-8-16-28(27)30-18-10-20-33(43)36(30)35(29)32/h1-23H.
What are the key properties of 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine?
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 561.64 g/mol, XLogP of 10.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2,7-diphenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 172624872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).