2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine

C46H26N4O — CID 130260390

IUPAC2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C46H26N4O/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-40-33-17-7-11-21-39(33)51-45(40)48-46(47-42)50-37-19-9-5-15-31(37)35-26-34-30-14-4-8-18-36(30)49-38-20-10-6-16-32(38)41(43(34)49)44(35)50/h1-26H
InChIKeyMUVITWBPDSFABV-UHFFFAOYSA-N
MW650.74 g/mol
LogP11.96
Rot. Bonds3

About 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine

2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130260390) has the molecular formula C46H26N4O and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID130260390
Molecular FormulaC46H26N4O
Molecular Weight650.74 g/mol
Exact Mass650.21
IUPAC Name2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C46H26N4O/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-40-33-17-7-11-21-39(33)51-45(40)48-46(47-42)50-37-19-9-5-15-31(37)35-26-34-30-14-4-8-18-36(30)49-38-20-10-6-16-32(38)41(43(34)49)44(35)50/h1-26H
InChIKeyMUVITWBPDSFABV-UHFFFAOYSA-N
XLogP11.96
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130258933
2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259999
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
21-phenyl-17-(4-phenylquinazolin-2-yl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene
CID 130258317
4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 138708831
21-[4-(4-phenylphenyl)quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
CID 130259337
2-carbazol-9-yl-4-pyridin-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 118232441
2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130260413
3-[4-(4-phenylphenyl)quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
CID 130259598
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
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333587
24-(4-naphthalen-2-yl-[1]benzofuro[2,3-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 154593131

Frequently Asked Questions

What is the IUPAC name of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine (CID 130260390) is 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)nc4oc5ccccc5c34)cc2)cc1.
What is the InChIKey of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is MUVITWBPDSFABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O/c1-2-12-27(13-3-1)28-22-24-29(25-23-28)42-40-33-17-7-11-21-39(33)51-45(40)48-46(47-42)50-37-19-9-5-15-31(37)35-26-34-30-14-4-8-18-36(30)49-38-20-10-6-16-32(38)41(43(34)49)44(35)50/h1-26H.
What are the key properties of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 650.74 g/mol, XLogP of 11.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130260390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).