4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

C48H26N4O — CID 138709187

IUPAC4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8c9ccccc9ccc8c(c54)c67)c4oc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C48H26N4O/c1-2-13-29-25-30(22-21-27(29)11-1)47-49-42-34-17-7-10-20-40(34)53-46(42)48(50-47)52-39-19-9-6-16-33(39)37-26-36-32-15-5-8-18-38(32)51-43-31-14-4-3-12-28(31)23-24-35(43)41(44(36)51)45(37)52/h1-26H
InChIKeyRBCNBQWWZJHJNZ-UHFFFAOYSA-N
MW674.76 g/mol
LogP12.60
Rot. Bonds2

About 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 138709187) has the molecular formula C48H26N4O and a molecular weight of 674.76 g/mol. Its IUPAC name is 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID138709187
Molecular FormulaC48H26N4O
Molecular Weight674.76 g/mol
Exact Mass674.21
IUPAC Name4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8c9ccccc9ccc8c(c54)c67)c4oc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C48H26N4O/c1-2-13-29-25-30(22-21-27(29)11-1)47-49-42-34-17-7-10-20-40(34)53-46(42)48(50-47)52-39-19-9-6-16-33(39)37-26-36-32-15-5-8-18-38(32)51-43-31-14-4-3-12-28(31)23-24-35(43)41(44(36)51)45(37)52/h1-26H
InChIKeyRBCNBQWWZJHJNZ-UHFFFAOYSA-N
XLogP12.60
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

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-carbazol-9-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130259884
2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258450
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
4-(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)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130258931
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-naphthalen-2-yl-4-(3-thia-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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222143
2-phenanthren-2-yl-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137421861
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-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
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258596

Frequently Asked Questions

What is the IUPAC name of 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 138709187) is 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8c9ccccc9ccc8c(c54)c67)c4oc5ccccc5c4n3)ccc2c1.
What is the InChIKey of 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is RBCNBQWWZJHJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4O/c1-2-13-29-25-30(22-21-27(29)11-1)47-49-42-34-17-7-10-20-40(34)53-46(42)48(50-47)52-39-19-9-6-16-33(39)37-26-36-32-15-5-8-18-38(32)51-43-31-14-4-3-12-28(31)23-24-35(43)41(44(36)51)45(37)52/h1-26H.
What are the key properties of 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 674.76 g/mol, XLogP of 12.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 138709187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).