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

C46H26N4O — CID 130258933

IUPAC4-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
SMILESc1ccc(-c2ccc3c(c2)c2cc4c5ccccc5n5c6ccccc6c(c2n3-c2nc(-c3ccccc3)c3c(n2)oc2ccccc23)c45)cc1
InChIInChI=1S/C46H26N4O/c1-3-13-27(14-4-1)29-23-24-38-33(25-29)35-26-34-30-17-7-10-20-36(30)49-37-21-11-8-18-31(37)41(43(34)49)44(35)50(38)46-47-42(28-15-5-2-6-16-28)40-32-19-9-12-22-39(32)51-45(40)48-46/h1-26H
InChIKeyLFVNDDUOOYAFKF-UHFFFAOYSA-N
MW650.74 g/mol
LogP11.96
Rot. Bonds3

About 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

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 (PubChem CID 130258933) has the molecular formula C46H26N4O and a molecular weight of 650.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID130258933
Molecular FormulaC46H26N4O
Molecular Weight650.74 g/mol
Exact Mass650.21
IUPAC Name4-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
SMILESc1ccc(-c2ccc3c(c2)c2cc4c5ccccc5n5c6ccccc6c(c2n3-c2nc(-c3ccccc3)c3c(n2)oc2ccccc23)c45)cc1
InChIInChI=1S/C46H26N4O/c1-3-13-27(14-4-1)29-23-24-38-33(25-29)35-26-34-30-17-7-10-20-36(30)49-37-21-11-8-18-31(37)41(43(34)49)44(35)50(38)46-47-42(28-15-5-2-6-16-28)40-32-19-9-12-22-39(32)51-45(40)48-46/h1-26H
InChIKeyLFVNDDUOOYAFKF-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 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 with MolForge

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Related Compounds

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
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
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
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
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-(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
4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163619640
4-(9-phenylcarbazol-2-yl)-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]benzothiolo[2,3-d]pyrimidine
CID 130258960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5n5c6ccccc6c(c2n3-c2nc(-c3ccccc3)c3c(n2)oc2ccccc23)c45)cc1.
What is the InChIKey of 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?
The InChIKey is LFVNDDUOOYAFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O/c1-3-13-27(14-4-1)29-23-24-38-33(25-29)35-26-34-30-17-7-10-20-36(30)49-37-21-11-8-18-31(37)41(43(34)49)44(35)50(38)46-47-42(28-15-5-2-6-16-28)40-32-19-9-12-22-39(32)51-45(40)48-46/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 130258933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).