4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C44H24N4O — CID 130258760

IUPAC4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccc8ccccc8c7c(cc43)c56)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C44H24N4O/c1-2-13-26(14-3-1)43-45-40-30-18-8-11-21-36(30)49-42(40)44(46-43)48-33-20-10-6-16-28(33)38-35(48)24-31-37-27-15-5-4-12-25(27)22-23-34(37)47-32-19-9-7-17-29(32)39(38)41(31)47/h1-24H
InChIKeyQXZPMIBCMCVTKR-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.44
Rot. Bonds2

About 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130258760) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID130258760
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccc8ccccc8c7c(cc43)c56)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C44H24N4O/c1-2-13-26(14-3-1)43-45-40-30-18-8-11-21-36(30)49-42(40)44(46-43)48-33-20-10-6-16-28(33)38-35(48)24-31-37-27-15-5-4-12-25(27)22-23-34(37)47-32-19-9-7-17-29(32)39(38)41(31)47/h1-24H
InChIKeyQXZPMIBCMCVTKR-UHFFFAOYSA-N
XLogP11.44
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 159882796
2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 138708814
4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 138708777
4-(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)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258631
2-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160630171
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158799010
4-carbazol-9-yl-2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130259399
2-[4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258721
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158183916
4-naphthalen-2-yl-2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258771
2-benzo[c]carbazol-7-yl-4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159196596
13-([1]benzothiolo[3,2-b]carbazol-11-yl)-15-phenyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 170371391

Frequently Asked Questions

What is the IUPAC name of 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 130258760) is 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7ccc8ccccc8c7c(cc43)c56)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is QXZPMIBCMCVTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-2-13-26(14-3-1)43-45-40-30-18-8-11-21-36(30)49-42(40)44(46-43)48-33-20-10-6-16-28(33)38-35(48)24-31-37-27-15-5-4-12-25(27)22-23-34(37)47-32-19-9-7-17-29(32)39(38)41(31)47/h1-24H.
What are the key properties of 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 624.70 g/mol, XLogP of 11.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130258760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).