(11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene

C42H31N3O — CID 170185824

IUPAC(11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene
SMILESC=C/C=c1\c2n(c3c1oc1ccccc13)-c1ccc(-c3nc(-c4cccc5ccccc45)c4ccccc4n3)cc1C(C)(C)C=2C
InChIInChI=1S/C42H31N3O/c1-5-13-32-38-25(2)42(3,4)33-24-27(22-23-35(33)45(38)39-31-18-9-11-21-36(31)46-40(32)39)41-43-34-20-10-8-17-30(34)37(44-41)29-19-12-15-26-14-6-7-16-28(26)29/h5-24H,1H2,2-4H3/b32-13+
InChIKeyHXOQITOUBKRYHQ-JJKQSNDFSA-N
MW593.73 g/mol
LogP9.24
Rot. Bonds3

About (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene

(11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene (PubChem CID 170185824) has the molecular formula C42H31N3O and a molecular weight of 593.73 g/mol. Its IUPAC name is (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene.

Molecular Properties

Compound Name(11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene
PubChem CID170185824
Molecular FormulaC42H31N3O
Molecular Weight593.73 g/mol
Exact Mass593.25
IUPAC Name(11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene
SMILESC=C/C=c1\c2n(c3c1oc1ccccc13)-c1ccc(-c3nc(-c4cccc5ccccc45)c4ccccc4n3)cc1C(C)(C)C=2C
InChIInChI=1S/C42H31N3O/c1-5-13-32-38-25(2)42(3,4)33-24-27(22-23-35(33)45(38)39-31-18-9-11-21-36(31)46-40(32)39)41-43-34-20-10-8-17-30(34)37(44-41)29-19-12-15-26-14-6-7-16-28(26)29/h5-24H,1H2,2-4H3/b32-13+
InChIKeyHXOQITOUBKRYHQ-JJKQSNDFSA-N
XLogP9.24
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene with MolForge

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Related Compounds

8,8-dimethyl-5-[3-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-15-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787331
4-dibenzofuran-1-yl-2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-8-yl)quinazoline
CID 134217963
8,8-dimethyl-5-[2-(9-phenylcarbazol-3-yl)quinazolin-4-yl]-15-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787466
8,8-dimethyl-5-(4-naphthalen-1-ylquinazolin-2-yl)-15-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.016,21]tricosa-2(7),3,5,9,11,13(23),14(22),16,18,20-decaene
CID 168787486
5-(2-dibenzofuran-4-ylquinazolin-4-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787350
5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787330
6-[4-[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 155018833
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
1-(9,9-dimethylfluoren-2-yl)-5-[4-(4-naphthalen-1-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146542508
7-benzo[b]carbazol-5-yl-5-[4-(2-dibenzofuran-1-ylquinazolin-4-yl)naphthalen-1-yl]benzo[b]carbazole;3-benzo[b]carbazol-5-yl-5-[4-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]phenyl]benzo[b]carbazole;3-benzo[b]carbazol-5-yl-5-[3-[2-(9-phenylcarbazol-3-yl)quinazolin-4-yl]naphthalen-1-yl]benzo[b]carbazole
CID 161108405
5-[2-(3-carbazol-9-ylphenyl)quinazolin-4-yl]-8,8-dimethyl-21-oxa-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 168787420
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

Frequently Asked Questions

What is the IUPAC name of (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene?
The IUPAC name of (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene (CID 170185824) is (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene.
What is the SMILES notation for (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene?
The canonical SMILES for (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene is C=C/C=c1\c2n(c3c1oc1ccccc13)-c1ccc(-c3nc(-c4cccc5ccccc45)c4ccccc4n3)cc1C(C)(C)C=2C.
What is the InChIKey of (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene?
The InChIKey is HXOQITOUBKRYHQ-JJKQSNDFSA-N. The full InChI is InChI=1S/C42H31N3O/c1-5-13-32-38-25(2)42(3,4)33-24-27(22-23-35(33)45(38)39-31-18-9-11-21-36(31)46-40(32)39)41-43-34-20-10-8-17-30(34)37(44-41)29-19-12-15-26-14-6-7-16-28(26)29/h5-24H,1H2,2-4H3/b32-13+.
What are the key properties of (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene?
(11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene has a molecular weight of 593.73 g/mol, XLogP of 9.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-13,14,14-trimethyl-17-(4-naphthalen-1-ylquinazolin-2-yl)-11-prop-2-enylidene-9-oxa-1-azapentacyclo[10.8.0.02,10.03,8.015,20]icosa-2(10),3,5,7,12,15(20),16,18-octaene is sourced from PubChem (CID 170185824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).