18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C47H29N3O — CID 139421573

IUPAC18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCc1cccc2oc3ccc(-c4ccc5c6c7ccccc7c7ccccc7c6n(-c6nc(-c7ccccc7)c7ccccc7n6)c5c4)cc3c12
InChIInChI=1S/C47H29N3O/c1-28-12-11-21-42-43(28)38-26-30(23-25-41(38)51-42)31-22-24-37-40(27-31)50(46-35-18-8-6-16-33(35)32-15-5-7-17-34(32)44(37)46)47-48-39-20-10-9-19-36(39)45(49-47)29-13-3-2-4-14-29/h2-27H,1H3
InChIKeyVDLKCTWMQBIORC-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.58
Rot. Bonds3

About 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 139421573) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID139421573
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCc1cccc2oc3ccc(-c4ccc5c6c7ccccc7c7ccccc7c6n(-c6nc(-c7ccccc7)c7ccccc7n6)c5c4)cc3c12
InChIInChI=1S/C47H29N3O/c1-28-12-11-21-42-43(28)38-26-30(23-25-41(38)51-42)31-22-24-37-40(27-31)50(46-35-18-8-6-16-33(35)32-15-5-7-17-34(32)44(37)46)47-48-39-20-10-9-19-36(39)45(49-47)29-13-3-2-4-14-29/h2-27H,1H3
InChIKeyVDLKCTWMQBIORC-UHFFFAOYSA-N
XLogP12.58
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

18-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 138475063
18-[8-(7-phenylbenzo[c]carbazol-10-yl)dibenzofuran-1-yl]-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 138475167
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
4-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142568017
2-dibenzofuran-2-yl-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90129211
15-(3-phenylphenyl)-24-[4-(4-phenylphenyl)quinazolin-2-yl]-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126679387
20-phenyl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-oxa-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(23),19,21-undecaene
CID 129292575
19-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-4-methyl-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 142569030
14-(4-dibenzofuran-2-ylquinazolin-2-yl)-4,5-diphenyl-3,5,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaene
CID 164589197
24-(4-phenylphenyl)-15-(4-phenylquinazolin-2-yl)-11-oxa-15,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678232
18-[4-[3-[6-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazol-3-yl]phenyl]quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 146615811
3-phenyl-5-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 118283324

Frequently Asked Questions

What is the IUPAC name of 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 139421573) is 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is Cc1cccc2oc3ccc(-c4ccc5c6c7ccccc7c7ccccc7c6n(-c6nc(-c7ccccc7)c7ccccc7n6)c5c4)cc3c12.
What is the InChIKey of 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is VDLKCTWMQBIORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-28-12-11-21-42-43(28)38-26-30(23-25-41(38)51-42)31-22-24-37-40(27-31)50(46-35-18-8-6-16-33(35)32-15-5-7-17-34(32)44(37)46)47-48-39-20-10-9-19-36(39)45(49-47)29-13-3-2-4-14-29/h2-27H,1H3.
What are the key properties of 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 651.77 g/mol, XLogP of 12.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(9-methyldibenzofuran-2-yl)-21-(4-phenylquinazolin-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 139421573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).