4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C58H32N4O2 — CID 163663273

IUPAC4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4c4c5ccccc5n(-c5nc(-c6cc7oc8ccccc8c7c7ccccc67)c6oc7ccccc7c6n5)c4c32)cc1
InChIInChI=1S/C58H32N4O2/c1-2-17-34(18-3-1)61-45-31-30-33-16-4-5-19-35(33)51(45)52-39-23-9-8-22-38(39)50-40-24-10-13-27-44(40)62(55(50)56(52)61)58-59-53-42-26-12-15-29-47(42)64-57(53)54(60-58)43-32-48-49(37-21-7-6-20-36(37)43)41-25-11-14-28-46(41)63-48/h1-32H
InChIKeyIWFBMLYJXIGBQH-UHFFFAOYSA-N
MW816.92 g/mol
LogP15.60
Rot. Bonds3

About 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163663273) has the molecular formula C58H32N4O2 and a molecular weight of 816.92 g/mol. Its IUPAC name is 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163663273
Molecular FormulaC58H32N4O2
Molecular Weight816.92 g/mol
Exact Mass816.25
IUPAC Name4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4c4c5ccccc5n(-c5nc(-c6cc7oc8ccccc8c7c7ccccc67)c6oc7ccccc7c6n5)c4c32)cc1
InChIInChI=1S/C58H32N4O2/c1-2-17-34(18-3-1)61-45-31-30-33-16-4-5-19-35(33)51(45)52-39-23-9-8-22-38(39)50-40-24-10-13-27-44(40)62(55(50)56(52)61)58-59-53-42-26-12-15-29-47(42)64-57(53)54(60-58)43-32-48-49(37-21-7-6-20-36(37)43)41-25-11-14-28-46(41)63-48/h1-32H
InChIKeyIWFBMLYJXIGBQH-UHFFFAOYSA-N
XLogP15.60
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 163663273) is 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4c4c5ccccc5n(-c5nc(-c6cc7oc8ccccc8c7c7ccccc67)c6oc7ccccc7c6n5)c4c32)cc1.
What is the InChIKey of 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IWFBMLYJXIGBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N4O2/c1-2-17-34(18-3-1)61-45-31-30-33-16-4-5-19-35(33)51(45)52-39-23-9-8-22-38(39)50-40-24-10-13-27-44(40)62(55(50)56(52)61)58-59-53-42-26-12-15-29-47(42)64-57(53)54(60-58)43-32-48-49(37-21-7-6-20-36(37)43)41-25-11-14-28-46(41)63-48/h1-32H.
What are the key properties of 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 816.92 g/mol, XLogP of 15.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphtho[2,1-b][1]benzofuran-5-yl-2-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163663273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).