21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C48H29N3O2 — CID 155335730

IUPAC21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESC1=CC(c2cc3oc4c(ccc5c4c4ccccc4n5-c4nc(-c5ccc6c(c5)oc5ccccc56)c5ccccc5n4)c3c3ccccc23)=CCC1
InChIInChI=1S/C48H29N3O2/c1-2-12-28(13-3-1)37-27-43-44(33-16-5-4-14-30(33)37)36-24-25-40-45(47(36)53-43)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-41(31)52-42(32)26-29/h2,4-27H,1,3H2
InChIKeyBNQVSQSOHBKWKG-UHFFFAOYSA-N
MW679.78 g/mol
LogP13.08
Rot. Bonds3

About 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 155335730) has the molecular formula C48H29N3O2 and a molecular weight of 679.78 g/mol. Its IUPAC name is 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
PubChem CID155335730
Molecular FormulaC48H29N3O2
Molecular Weight679.78 g/mol
Exact Mass679.23
IUPAC Name21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESC1=CC(c2cc3oc4c(ccc5c4c4ccccc4n5-c4nc(-c5ccc6c(c5)oc5ccccc56)c5ccccc5n4)c3c3ccccc23)=CCC1
InChIInChI=1S/C48H29N3O2/c1-2-12-28(13-3-1)37-27-43-44(33-16-5-4-14-30(33)37)36-24-25-40-45(47(36)53-43)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-41(31)52-42(32)26-29/h2,4-27H,1,3H2
InChIKeyBNQVSQSOHBKWKG-UHFFFAOYSA-N
XLogP13.08
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

21-dibenzofuran-3-yl-9-(4-phenylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335501
21-carbazol-9-yl-9-[4-(4-phenylphenyl)quinazolin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335550
9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335715
3-phenyl-5-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 118283324
10-(4-naphthalen-2-ylquinazolin-2-yl)-15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 126679505
9-(4-dibenzofuran-3-ylquinazolin-2-yl)-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134369955
15-naphthalen-1-yl-24-(4-naphthalen-2-ylquinazolin-2-yl)-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126679615
21-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335290
18-(4-dibenzofuran-2-ylquinazolin-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 118672656
5-[3-phenyl-5-[3-[3-[3-[3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 146215678
12-(4-dibenzofuran-3-ylquinazolin-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 139361741
14-(4-dibenzofuran-3-ylquinazolin-2-yl)-9-(3-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165797

Frequently Asked Questions

What is the IUPAC name of 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 155335730) is 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is C1=CC(c2cc3oc4c(ccc5c4c4ccccc4n5-c4nc(-c5ccc6c(c5)oc5ccccc56)c5ccccc5n4)c3c3ccccc23)=CCC1.
What is the InChIKey of 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The InChIKey is BNQVSQSOHBKWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O2/c1-2-12-28(13-3-1)37-27-43-44(33-16-5-4-14-30(33)37)36-24-25-40-45(47(36)53-43)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-41(31)52-42(32)26-29/h2,4-27H,1,3H2.
What are the key properties of 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 679.78 g/mol, XLogP of 13.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-cyclohexa-1,5-dien-1-yl-9-(4-dibenzofuran-3-ylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 155335730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).