12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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

C50H29N3O — CID 167424223

IUPAC12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4c3oc3cc5ccccc5cc34)nc3ccccc23)cc1
InChIInChI=1S/C50H29N3O/c1-2-14-32(15-3-1)48-37-20-10-11-21-40(37)51-50(52-48)38-24-27-43(47-39-28-33-16-4-5-17-34(33)29-44(39)54-49(38)47)53-41-25-22-30-12-6-8-18-35(30)45(41)46-36-19-9-7-13-31(36)23-26-42(46)53/h1-29H
InChIKeyQEUXPHQHDMXEQN-UHFFFAOYSA-N
MW687.80 g/mol
LogP13.42
Rot. Bonds3

About 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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

12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 (PubChem CID 167424223) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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.

Molecular Properties

Compound Name12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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
PubChem CID167424223
Molecular FormulaC50H29N3O
Molecular Weight687.80 g/mol
Exact Mass687.23
IUPAC Name12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4c3oc3cc5ccccc5cc34)nc3ccccc23)cc1
InChIInChI=1S/C50H29N3O/c1-2-14-32(15-3-1)48-37-20-10-11-21-40(37)51-50(52-48)38-24-27-43(47-39-28-33-16-4-5-17-34(33)29-44(39)54-49(38)47)53-41-25-22-30-12-6-8-18-35(30)45(41)46-36-19-9-7-13-31(36)23-26-42(46)53/h1-29H
InChIKeyQEUXPHQHDMXEQN-UHFFFAOYSA-N
XLogP13.42
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 with MolForge

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Related Compounds

12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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 167424095
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-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 167424066
12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
CID 156553604
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
CID 156553616
3-[2-(1-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)quinazolin-4-yl]-9-phenylcarbazole
CID 169294734
12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-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 156553999
12-[1-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-4-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 163423006
12-[4-(4-dibenzothiophen-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 155040198
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-10-phenylbenzo[c]carbazole
CID 164847819
12-[5-[4-(3-phenylphenyl)quinazolin-2-yl]naphthalen-1-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 129149842
1-benzo[c]carbazol-7-yl-5-[4-(4-naphthalen-2-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146375469
5-[6-(4-phenylquinazolin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 164707859

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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?
The IUPAC name of 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 167424223) is 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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.
What is the SMILES notation for 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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?
The canonical SMILES for 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 is c1ccc(-c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4c3oc3cc5ccccc5cc34)nc3ccccc23)cc1.
What is the InChIKey of 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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?
The InChIKey is QEUXPHQHDMXEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c1-2-14-32(15-3-1)48-37-20-10-11-21-40(37)51-50(52-48)38-24-27-43(47-39-28-33-16-4-5-17-34(33)29-44(39)54-49(38)47)53-41-25-22-30-12-6-8-18-35(30)45(41)46-36-19-9-7-13-31(36)23-26-42(46)53/h1-29H.
What are the key properties of 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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?
12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 has a molecular weight of 687.80 g/mol, XLogP of 13.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-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 is sourced from PubChem (CID 167424223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).