2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

C48H26N4O — CID 130258549

IUPAC2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C48H26N4O/c1-2-12-28-23-31(22-21-27(28)11-1)44-47-45(34-17-7-10-20-41(34)53-47)50-48(49-44)52-39-25-30-14-4-3-13-29(30)24-36(39)42-40(52)26-35-32-15-5-8-18-37(32)51-38-19-9-6-16-33(38)43(42)46(35)51/h1-26H
InChIKeyPKVDWRJBOOAKAV-UHFFFAOYSA-N
MW674.76 g/mol
LogP12.60
Rot. Bonds2

About 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130258549) has the molecular formula C48H26N4O and a molecular weight of 674.76 g/mol. Its IUPAC name is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID130258549
Molecular FormulaC48H26N4O
Molecular Weight674.76 g/mol
Exact Mass674.21
IUPAC Name2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C48H26N4O/c1-2-12-28-23-31(22-21-27(28)11-1)44-47-45(34-17-7-10-20-41(34)53-47)50-48(49-44)52-39-25-30-14-4-3-13-29(30)24-36(39)42-40(52)26-35-32-15-5-8-18-37(32)51-38-19-9-6-16-33(38)43(42)46(35)51/h1-26H
InChIKeyPKVDWRJBOOAKAV-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 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

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-(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
2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157280122
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)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;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)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;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)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161229110
2-(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-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(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-tetradecaen-3-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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-tetradecaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159152089
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)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;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)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;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)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 161201892
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
15-naphthalen-2-yl-13-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371104
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;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]benzothiolo[3,2-d]pyrimidine;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-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159919595
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158187790
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

Frequently Asked Questions

What is the IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 130258549) is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)ccc2c1.
What is the InChIKey of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is PKVDWRJBOOAKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4O/c1-2-12-28-23-31(22-21-27(28)11-1)44-47-45(34-17-7-10-20-41(34)53-47)50-48(49-44)52-39-25-30-14-4-3-13-29(30)24-36(39)42-40(52)26-35-32-15-5-8-18-37(32)51-38-19-9-6-16-33(38)43(42)46(35)51/h1-26H.
What are the key properties of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-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 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130258549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).