2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C51H31N3O — CID 134403767

IUPAC2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1c2cc3c4cc(-c5ccc6ccccc6c5)ccc4n(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)c3c1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C51H31N3O/c1-30-41-29-43-42-28-35(34-24-23-31-13-5-6-16-33(31)27-34)25-26-44(42)54(49(43)46(30)39-20-10-9-18-37(39)36-17-7-8-19-38(36)41)51-52-47(32-14-3-2-4-15-32)50-48(53-51)40-21-11-12-22-45(40)55-50/h2-29H,1H3
InChIKeyGGWGRQTWOSIXLY-UHFFFAOYSA-N
MW701.83 g/mol
LogP13.58
Rot. Bonds3

About 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134403767) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134403767
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1c2cc3c4cc(-c5ccc6ccccc6c5)ccc4n(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)c3c1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C51H31N3O/c1-30-41-29-43-42-28-35(34-24-23-31-13-5-6-16-33(31)27-34)25-26-44(42)54(49(43)46(30)39-20-10-9-18-37(39)36-17-7-8-19-38(36)41)51-52-47(32-14-3-2-4-15-32)50-48(53-51)40-21-11-12-22-45(40)55-50/h2-29H,1H3
InChIKeyGGWGRQTWOSIXLY-UHFFFAOYSA-N
XLogP13.58
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[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-(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
4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
2-(3-azaheptacyclo[14.10.1.02,14.04,13.05,10.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 163427482
2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146391999
15-phenyl-13-(10-phenylbenzo[c]carbazol-7-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 170371134
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167185289
2-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155283266
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
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-(4,21-diphenyl-25-azaoctacyclo[15.10.1.02,7.08,10.09,28.011,16.018,26.019,24]octacosa-1(27),2(7),3,5,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 134404093

Frequently Asked Questions

What is the IUPAC name of 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 134403767) is 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is Cc1c2cc3c4cc(-c5ccc6ccccc6c5)ccc4n(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)c3c1-c1ccccc1-c1ccccc1-2.
What is the InChIKey of 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GGWGRQTWOSIXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-30-41-29-43-42-28-35(34-24-23-31-13-5-6-16-33(31)27-34)25-26-44(42)54(49(43)46(30)39-20-10-9-18-37(39)36-17-7-8-19-38(36)41)51-52-47(32-14-3-2-4-15-32)50-48(53-51)40-21-11-12-22-45(40)55-50/h2-29H,1H3.
What are the key properties of 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 701.83 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(25-methyl-20-naphthalen-2-yl-16-azahexacyclo[12.10.1.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17(22),18,20,23-dodecaen-16-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134403767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).