12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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

C46H27N3O — CID 129149698

IUPAC12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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
SMILESc1cc(-c2nc(-c3cccc4c3oc3ccccc34)c3ccccc3n2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H27N3O/c1-3-15-32-28(11-1)23-25-39-42(32)43-33-16-4-2-12-29(33)24-26-40(43)49(39)31-14-9-13-30(27-31)46-47-38-21-7-5-18-36(38)44(48-46)37-20-10-19-35-34-17-6-8-22-41(34)50-45(35)37/h1-27H
InChIKeyYVAAAWNGKIPLDH-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.27
Rot. Bonds3

About 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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

12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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 (PubChem CID 129149698) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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.

Molecular Properties

Compound Name12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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
PubChem CID129149698
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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
SMILESc1cc(-c2nc(-c3cccc4c3oc3ccccc34)c3ccccc3n2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H27N3O/c1-3-15-32-28(11-1)23-25-39-42(32)43-33-16-4-2-12-29(33)24-26-40(43)49(39)31-14-9-13-30(27-31)46-47-38-21-7-5-18-36(38)44(48-46)37-20-10-19-35-34-17-6-8-22-41(34)50-45(35)37/h1-27H
InChIKeyYVAAAWNGKIPLDH-UHFFFAOYSA-N
XLogP12.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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 with MolForge

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Related Compounds

12-[6-(4-dibenzofuran-4-ylquinazolin-2-yl)naphthalen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139362069
12-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-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 129149674
12-[3-[4-(3,5-diphenylphenyl)quinazolin-2-yl]phenyl]-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 129149655
9-dibenzofuran-4-yl-12-(4-phenylquinazolin-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 129149709
2-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163454069
12-[3-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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 166916102
7-[4-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-5-phenylbenzo[c]carbazole
CID 71109044
7-[4-(6-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)quinazolin-2-yl]benzo[c]carbazole
CID 123298725
12-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-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 118449376
12-(4-naphtho[2,3-b][1]benzofuran-4-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 166511420
10-[9-(4-dibenzofuran-1-ylquinazolin-2-yl)dibenzofuran-2-yl]-7-phenylbenzo[c]carbazole
CID 134594856
10-benzo[a]carbazol-11-yl-5-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole;10-benzo[a]carbazol-11-yl-5-[3-(4-phenanthren-9-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole;10-benzo[a]carbazol-11-yl-5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 158342873

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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?
The IUPAC name of 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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 129149698) is 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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.
What is the SMILES notation for 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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?
The canonical SMILES for 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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 is c1cc(-c2nc(-c3cccc4c3oc3ccccc34)c3ccccc3n2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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?
The InChIKey is YVAAAWNGKIPLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-3-15-32-28(11-1)23-25-39-42(32)43-33-16-4-2-12-29(33)24-26-40(43)49(39)31-14-9-13-30(27-31)46-47-38-21-7-5-18-36(38)44(48-46)37-20-10-19-35-34-17-6-8-22-41(34)50-45(35)37/h1-27H.
What are the key properties of 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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?
12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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 has a molecular weight of 637.74 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-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 is sourced from PubChem (CID 129149698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).