9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene

C54H31N3O — CID 140913947

IUPAC9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
SMILESc1ccc(-c2nc(-n3c4c5ccccc5ccc4c4c5c6ccccc6c(-c6ccc7oc8ccccc8c7c6)cc5c5ccccc5c43)nc3ccccc23)cc1
InChIInChI=1S/C54H31N3O/c1-2-15-33(16-3-1)51-41-23-10-12-24-46(41)55-54(56-51)57-52-35-17-5-4-14-32(35)26-28-42(52)50-49-39-21-8-6-18-36(39)43(31-45(49)37-19-7-9-22-40(37)53(50)57)34-27-29-48-44(30-34)38-20-11-13-25-47(38)58-48/h1-31H
InChIKeyQSNJRKVCRPCFGT-UHFFFAOYSA-N
MW737.86 g/mol
LogP14.57
Rot. Bonds3

About 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene

9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene (PubChem CID 140913947) has the molecular formula C54H31N3O and a molecular weight of 737.86 g/mol. Its IUPAC name is 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene.

Molecular Properties

Compound Name9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
PubChem CID140913947
Molecular FormulaC54H31N3O
Molecular Weight737.86 g/mol
Exact Mass737.25
IUPAC Name9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
SMILESc1ccc(-c2nc(-n3c4c5ccccc5ccc4c4c5c6ccccc6c(-c6ccc7oc8ccccc8c7c6)cc5c5ccccc5c43)nc3ccccc23)cc1
InChIInChI=1S/C54H31N3O/c1-2-15-33(16-3-1)51-41-23-10-12-24-46(41)55-54(56-51)57-52-35-17-5-4-14-32(35)26-28-42(52)50-49-39-21-8-6-18-36(39)43(31-45(49)37-19-7-9-22-40(37)53(50)57)34-27-29-48-44(30-34)38-20-11-13-25-47(38)58-48/h1-31H
InChIKeyQSNJRKVCRPCFGT-UHFFFAOYSA-N
XLogP14.57
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-(3-dibenzofuran-2-ylphenyl)-11-(4-phenylquinazolin-2-yl)benzo[a]carbazole
CID 142568833
4-(19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaen-19-yl)-N,N-diphenylaniline;9-dibenzofuran-2-yl-19-[4-(4-phenylphenyl)quinazolin-2-yl]-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.023,28]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene
CID 159569416
8-dibenzofuran-2-yl-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571135
10-naphtho[2,1-b][1]benzofuran-9-yl-11-(4-phenylquinazolin-2-yl)benzo[a]carbazole
CID 142570112
25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-(4-dibenzothiophen-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 158037699
25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 134235598
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-11-(4-phenylquinazolin-2-yl)benzo[a]carbazole
CID 142568640
3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 163789043
12-(4-dibenzofuran-2-ylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149691
11-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-10-naphtho[2,1-b][1]benzofuran-9-ylbenzo[a]carbazole
CID 142569684
25-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 159738284
3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 154595778

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?
The IUPAC name of 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene (CID 140913947) is 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene.
What is the SMILES notation for 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?
The canonical SMILES for 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene is c1ccc(-c2nc(-n3c4c5ccccc5ccc4c4c5c6ccccc6c(-c6ccc7oc8ccccc8c7c6)cc5c5ccccc5c43)nc3ccccc23)cc1.
What is the InChIKey of 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?
The InChIKey is QSNJRKVCRPCFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3O/c1-2-15-33(16-3-1)51-41-23-10-12-24-46(41)55-54(56-51)57-52-35-17-5-4-14-32(35)26-28-42(52)50-49-39-21-8-6-18-36(39)43(31-45(49)37-19-7-9-22-40(37)53(50)57)34-27-29-48-44(30-34)38-20-11-13-25-47(38)58-48/h1-31H.
What are the key properties of 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene?
9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene has a molecular weight of 737.86 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzofuran-2-yl-19-(4-phenylquinazolin-2-yl)-19-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,29.021,26]nonacosa-1(18),2(11),3,5,7,9,12,14,16,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 140913947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).