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

C47H31N3O — CID 168787331

IUPAC8,8-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
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5ccccc45)c3)ccc2-n2c3c1cccc3c1oc3ccccc3c12
InChIInChI=1S/C47H31N3O/c1-47(2)37-21-11-20-36-43(37)50(44-35-18-6-8-23-41(35)51-45(36)44)40-25-24-30(27-38(40)47)29-14-9-15-31(26-29)42-34-17-5-7-22-39(34)48-46(49-42)33-19-10-13-28-12-3-4-16-32(28)33/h3-27H,1-2H3
InChIKeyCZDBSPGDAKISQV-UHFFFAOYSA-N
MW653.79 g/mol
LogP12.27
Rot. Bonds3

About 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

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 (PubChem CID 168787331) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8-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
PubChem CID168787331
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name8,8-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
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5ccccc45)c3)ccc2-n2c3c1cccc3c1oc3ccccc3c12
InChIInChI=1S/C47H31N3O/c1-47(2)37-21-11-20-36-43(37)50(44-35-18-6-8-23-41(35)51-45(36)44)40-25-24-30(27-38(40)47)29-14-9-15-31(26-29)42-34-17-5-7-22-39(34)48-46(49-42)33-19-10-13-28-12-3-4-16-32(28)33/h3-27H,1-2H3
InChIKeyCZDBSPGDAKISQV-UHFFFAOYSA-N
XLogP12.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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
8,8-dimethyl-5-[4-(3-phenylphenyl)quinazolin-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 168787504
5-[2-(9,9-dimethylfluoren-1-yl)quinazolin-4-yl]-8,8-dimethyl-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 168787506
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-(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
8,8-dimethyl-5-[3-(4-phenylquinazolin-2-yl)phenyl]-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 168787510
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
5-(4,6-diphenylquinazolin-2-yl)-8,8-dimethyl-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2(7),3,5,9,11,13(24),14(23),15,17,19,21-undecaene
CID 163982399
12-[4-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]naphthalen-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 139362236
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3cccc(-c4nc(-c5cccc6ccccc56)nc5ccccc45)c3)ccc2-n2c3c1cccc3c1oc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is CZDBSPGDAKISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-47(2)37-21-11-20-36-43(37)50(44-35-18-6-8-23-41(35)51-45(36)44)40-25-24-30(27-38(40)47)29-14-9-15-31(26-29)42-34-17-5-7-22-39(34)48-46(49-42)33-19-10-13-28-12-3-4-16-32(28)33/h3-27H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 653.79 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 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 is sourced from PubChem (CID 168787331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).